First Excited(첫 번째 흥분)란 무엇입니까?
First Excited 첫 번째 흥분 - Strongly spinning counter-clockwise modes are first excited before a dynamic transition to strongly spinning clockwise modes occurs. [1] The emission lines are from the first excited to ground state of the Tm3+ ion, 3F4→3H6. [2] Herein, we report the first excited-state palladium-catalyzed 1,2-spin-center shift reaction that enables site-selective functionalization of carbohydrates. [3] This is due to a fast proton transfer reaction in the first excited-state, which relaxed in 2. [4] The first excited $$J^{\pi }=0^+$$ J π = 0 + state of $$^{12}$$ 12 C, the so-called Hoyle state, plays an essential role in a triple- $$\alpha $$ α ( $$^{4}$$ 4 He) reaction, which is a main contributor to the synthesis of $$^{12}$$ 12 C in a burning star. [5] Torsional levels in N-methylpyrrole are investigated in the ground (S0) and first excited (S1) neutral states using two-dimensional laser-induced fluorescence (2D-LIF), and in the ground state cation (D0+) using zero-electron-kinetic-energy (ZEKE) spectroscopy. [6]강하게 회전하는 시계 반대 방향 모드는 강하게 회전하는 시계 방향 모드로의 동적 전환이 발생하기 전에 먼저 여기됩니다. [1] 방출선은 Tm3+ 이온의 첫 번째 여기에서 바닥 상태로, 3F4→3H6입니다. [2] 여기에서, 우리는 탄수화물의 부위 선택적 기능화를 가능하게 하는 최초의 여기 상태 팔라듐 촉매 1,2-스핀 중심 이동 반응을 보고합니다. [3] 이것은 2에서 이완된 첫 번째 여기 상태에서 빠른 양성자 전달 반응 때문입니다. [4] 첫 번째 들뜬 $$J^{\pi }=0^+$$ J π = 0 + $$^{12}$$ 12 상태 C, 이른바 Hoyle 상태는 삼중 상태에서 필수적인 역할을 합니다. $$\alpha $$ α ( $$^{4}$$ 4 He) 반응은 불타는 별에서 $$^{12}$$ 12 C 합성의 주요 기여자입니다. [5] N-methylpyrrole의 비틀림 수준은 2차원 레이저 유도 형광(2D-LIF)을 사용하여 바닥(S0) 및 1차 여기(S1) 중성 상태에서, 그리고 제로 전자를 사용하여 바닥 상태 양이온(D0+)에서 조사됩니다. 운동 에너지(ZEKE) 분광법. [6]
density functional theory 밀도 함수 이론
The transition density of the excitation of the ground to first excited state is calculated using configuration-interaction singles and time-dependent density functional theory and is benchmarked against the algebraic diagrammatic construction method. [1] Density Functional Theory calculation shows that the first excited state rather than the ground state of diclofenac is more suitable for reactive site prediction, which confirms the photosensitization-like degradation mechanism. [2] Therefore, time-dependent density functional theory (TD-DFT) was used to obtain the values associated with the dipole moments, oscillator strengths, and the conformational energies between the ground and the first excited states of each molecule. [3] Density functional theory (DFT) was employed to obtain geometries, frontier orbital energy levels and amounts of charge transfer in the ground and first excited states. [4] Density functional theory PBE/TZVP calculations of the geometric structures in the ground singlet state S0 and the first excited triplet state T1 were carried out for Mg pheophorbide a (MgPhe) (i. [5] Next, the conformation analysis of these models in the ground (S0) and the first excited (S1) states was carried out by density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations, respectively, to reveal the photophysical properties of 3HF influenced by the γ-CD. [6] We obtained the energies of the first excited singlet (S1) and triplet (T1) states of the TADF materials by performing procedures in accordance with density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations to the ground state using dependence on the charge transfer amounts for the optimal Hartree-Fock percentage in the exchange-correlation of TD-DFT. [7]지반의 여기에서 첫 번째 여기 상태로의 전이 밀도는 구성-상호작용 단일 및 시간 종속 밀도 함수 이론을 사용하여 계산되며 대수적 도식적 구성 방법에 대해 벤치마킹됩니다. [1] 밀도 기능 이론 계산은 디클로페낙의 바닥 상태보다 첫 번째 여기 상태가 반응성 부위 예측에 더 적합하다는 것을 보여주며, 이는 광과민성 분해 메커니즘을 확인합니다. [2] nan [3] nan [4] nan [5] nan [6] nan [7]
first excited state 첫 번째 들뜬 상태
We obtain the ground and first excited states of the bipolaron which strongly depend on laser parameter and graphene characteristics. [1] As expected by the Walsh diagram of AB2 molecules, the electronic spectrum of BCl2 radical involves bent-linear transitions between the ground and first excited states that form the two degenerate components of the 2Π electronic state of the linear molecule. [2] 025 eV to its first excited state (the least in the first row of transition elements), Ni2 has a particularly large number of low-lying states. [3] These new results were compared with those from previous studies that were obtained with a longer wavelength excitation and show that there exists a pathway of proton transfer that bypasses the normal first excited state from the higher excited state to the tautomer from first excited state. [4] We have obtained the energy eigenvalues of the ground state E(0)nc(a, b, 0, j, l, m) the first excited state E(1)nc(a, b, 1, j, l, m) and pth the excited state E(p)nc(a, b, p, j, l, m) in terms of the shift energy (ΔEcc(0, j, l, s, m), ΔEcc(1,j,l,s,m) and ΔEcc(p, j, l, s, m) and (E0l, E1l and Enl)) of ordinary relativistic quantum mechanics. [5] The spectral lines originating in the first excited state and those terminating in the first excited states have been assigned. [6] A new kind of the optical q -squeezed first excited states as eigenstates of an appropriate two-photon annihilation operator corresponding to the Biedenharn-Macfarlane q -oscillator are presented. [7] The transition density of the excitation of the ground to first excited state is calculated using configuration-interaction singles and time-dependent density functional theory and is benchmarked against the algebraic diagrammatic construction method. [8] The PL sub-bands are clarified as emissions from the ground state (GS) and the first excited state (FES) of the dots. [9] Density Functional Theory calculation shows that the first excited state rather than the ground state of diclofenac is more suitable for reactive site prediction, which confirms the photosensitization-like degradation mechanism. [10] The decay protons from $^{8}\mathrm{Be}^{*}$ to the ground and first excited states in $^{7}\mathrm{Li}$ were well-separately measured. [11] We find analytically that the ground-state and the first excited state can cross several times, indicating multiple first-order phase transitions as function of the coupling strength. [12] We present a first-principles study of the static and dynamic aspects of the strong Jahn-Teller (JT) and pseudo-JT (PJT) effects in niobium tetrafluoride, NbF4, in the manifold of its electronic ground state, 2E, and its first excited state, 2T2. [13] Additionally, the ground-state HOMO and the first excited state LUMO energy gap show charge transfer within the molecule. [14] An existing set of vibrationally resolved ionization cross section for the ground state and the first excited states of the hydrogen molecule, based on the Gryzinski method, is extended by cross sections for the isotopomeres of H2 (i. [15] The data represents the Cartesian coordinates of such molecular systems at the lowest energy geometry and at the first excited state. [16] The ground state and the first excited state energies were evaluated using the Pekar-type variational method. [17] It is observed that the coupling to the first excited state of $$^{17}\hbox {F}$$ is the one that affects more the elastic scattering, although the inelastic channels of the target also influence it when compared with the optical model results. [18] The autodetachment dynamics of vibrational Feshbach resonances of the quadrupole-bound state (QBS) for the first time has been investigated in real time for the first excited state of the 4-cyanophenoxide (4-CP) anion. [19] 16em}{0ex}}^{26}\mathrm{Mg}+n$ virtual decay is deduced from the $^{26}\mathrm{Mg}(d,p)^{27}\mathrm{Mg}$ reaction populating the ground and the first excited state of $^{27}\mathrm{Mg}$ using the distorted wave Born approximation (DWBA). [20] The 3D potential energy surfaces indicate the presence of a conical intersection/avoided crossing between the ground and the first excited state. [21] After the electron is attached and the resulting anion reaches the first excited state, D1, we suggest a fast transition into the ground electronic state through a conical intersection with a distorted triazine ring that almost coincides with the minimum in the D1 state. [22] Three of the unbound states could only be placed tentatively due to the low number of counts in the relative energy spectrum of events associated with the decay through the first excited state of 50Ar. [23] Proton decay branching ratios of several $^{21}\mathrm{Na}$ levels were deduced for the $p0$ and $p1$ decay channels to the ground and first excited states in $^{20}\mathrm{Ne}$, respectively. [24] We derived the fundamental and first excited states energies of polaron, the mobility in the two states and the lifetime of polaron. [25] It is shown that the thermal entanglement is most persistent against rising temperature at the magnetic field, for which an energy gap between a ground state and a first excited state is highest. [26] The linear, nonlinear and total absorption coefficient, refractive index changes and susceptibilities between the ground state energy of the electron and the first excited state are investigated as a function of photon energy for different dimensions of CSQD, different values of incident optical intensity and different composition x. [27] We calculate the variational energy gap between the first excited state and ground state and find that it remains open as the statistical phase is varied. [28] The lowering in ionization potentials and effect on photoionization cross sections for ground and first excited states of Fe XVIII, Co XIX, Ni XX, Cu XXI and Zn XXII also studied at electron densities ranges 1022–1024 cm−3 at five photo-electron energies ranges 100–500 eV. [29] Here, we derive the transformation properties of elements of 3 × 3 quasidiabatic Hamiltonians based on a valence bond (VB) model and extend the NN-based method to accurately diabatize the three lowest electronic singlet states of H3+, which exhibit the avoided crossing between the ground and first excited states and the conical intersection between the first and second excited states for equilateral triangle configurations (D3h). [30] We propose a two-step neutralization mechanism that consists of resonant neutralization to the first excited state of xenon followed by Auger de-excitation to the ground state, along with system specific accommodation factors. [31] To reach this aim, the structures of the ground state (S0) and first excited state (S1) Cd-MOF/analyte system were assessed. [32] We propose a scheme to perform braiding and all other unitary operations with Majorana modes in one dimension that, in contrast to previous proposals, is solely based on resonant manipulation involving the first excited state extended over the modes. [33] The first excited state 1 2A possesses a nonplanar structure and has an adiabatic excitation energy of 1. [34] Quantum mechanical calculations support the efficient transition from the DBS (below the detachment threshold) to the low-lying πσ* valence orbital of the first excited state of the anion. [35] These wave functions exhibit some similarities for states with the aforementioned different quantum numbers, and their r-behaviors (no node for the ground states and one node for the first excited states) imply that r can be a meaningful dynamical variable for these states. [36] In this work, we present theory and implementation for evaluating nonadiabatic coupling vectors (NACVs) between the first excited state computed with XCDFT and the ground state. [37] We realized that the threshold of OB can be controlled by elliptical polarized parameter when the first excited states of the atoms interact with Rydberg state. [38] Transition density matrix (TDM) plot was carried out to get insight into the hole-electron coherences at the first excited state. [39] NH2NO2 is non-planar and of singlet multiplicity in the ground state while exhibiting large out-of-plane rotation in the triplet first excited state. [40] We study the ground and first excited state of the finite one dimensional Majumdar-Ghosh model with quenched disorder about the avoided crossings. [41] It is found that o-PDI2 supports SB-CS yielding PDI•+-PDI•-, which is in equilibrium with the o-PDI2 first excited state in a polar solvent (CH2Cl2) while m-PDI2 and p-PDI2 exhibit accelerated internal conversion due to the motion of the linker along with subnanosecond intersystem crossing (ISC). [42] At the same time, we found that the trans-cis photoisomerization PESs of all these hemicyanines have a significant conical intersection (CI) point between the first excited state and the ground state. [43] For He, also excited states are calculated and these results quickly converge on the exact values already for the first excited state. [44] We validate this protocol by performing thermometry in the range of 50 mK 200 mK, corresponding to a range of residual populations 1%− 20% for the first excited state and 0. [45] The ground state and first excited state energy of one particle in a potential well of this type appeared to be very closely approximated with an exponential function depending on $q$, when the well depth and area or volume was kept constant while changing the value of $q$. [46] Therefore, time-dependent density functional theory (TD-DFT) was used to obtain the values associated with the dipole moments, oscillator strengths, and the conformational energies between the ground and the first excited states of each molecule. [47] Assignment of spectral features corresponding to the ground and first excited state of the neutral 12-tetracenyl isomer is made with the aid of Franck-Condon simulations. [48] We set the parameters of Hamiltonian using a least-square fit for the known energy levels, electrical transition rates B(E2), and quadruple moments Q(2+1) for the first excited states. [49] In this paper, we implement a quantum algorithm -on IBM quantum devices, IBM QASM simulator and PPRC computer cluster -to find the energy values of the ground state and the first excited state of a particle in a finite square-well potential. [50]우리는 레이저 매개변수와 그래핀 특성에 크게 의존하는 바이폴라론의 바닥 및 첫 번째 여기 상태를 얻습니다. [1] AB2 분자의 Walsh 도표에서 예상한 바와 같이 BCl2 라디칼의 전자 스펙트럼은 선형 분자의 2Π 전자 상태의 두 가지 퇴화 구성 요소를 형성하는 바닥과 첫 번째 여기 상태 사이의 구부러진 선형 전이를 포함합니다. [2] 025 eV에서 첫 번째 여기 상태(전이 요소의 첫 번째 행에서 가장 작음)까지 Ni2는 특히 많은 수의 낮은 상태를 갖습니다. [3] nan [4] 바닥 상태 E(0)nc(a, b, 0, j, l, m)의 에너지 고유값을 얻었습니다. 첫 번째 여기 상태 E(1)nc(a, b, 1, j, l, m) 및 pth는 들뜬 상태 E(p)nc(a, b, p, j, l, m)을 이동 에너지(ΔEcc(0, j, l, s, m), ΔEcc(1,j,l)로 표시합니다. ,s,m) 및 일반 상대론적 양자 역학의 ΔEcc(p, j, l, s, m) 및 (E0l, E1l 및 Enl)). [5] 첫 번째 여기 상태에서 시작하는 스펙트럼 라인과 첫 번째 여기 상태에서 끝나는 스펙트럼 라인이 할당되었습니다. [6] nan [7] 지반의 여기에서 첫 번째 여기 상태로의 전이 밀도는 구성-상호작용 단일 및 시간 종속 밀도 함수 이론을 사용하여 계산되며 대수적 도식적 구성 방법에 대해 벤치마킹됩니다. [8] PL 하위 대역은 점의 기저 상태(GS) 및 첫 번째 여기 상태(FES)로부터의 방출로 명확해집니다. [9] 밀도 기능 이론 계산은 디클로페낙의 바닥 상태보다 첫 번째 여기 상태가 반응성 부위 예측에 더 적합하다는 것을 보여주며, 이는 광과민성 분해 메커니즘을 확인합니다. [10] $^{8}\mathrm{Be}^{*}$에서 바닥으로의 붕괴 양성자와 $^{7}\mathrm{Li}$의 첫 번째 여기 상태는 잘 분리되어 측정되었습니다. [11] 우리는 분석적으로 바닥 상태와 첫 번째 여기 상태가 여러 번 교차할 수 있다는 것을 발견했으며, 이는 결합 강도의 함수로 여러 1차 상전이를 나타냅니다. [12] 우리는 전자 바닥 상태의 매니폴드인 NbF4에서 강력한 Jahn-Teller(JT) 및 pseudo-JT(PJT) 효과의 정적 및 동적 측면에 대한 첫 번째 원칙 연구를 제시합니다. 들뜬 상태, 2T2. [13] 또한 바닥 상태 HOMO와 첫 번째 여기 상태 LUMO 에너지 갭은 분자 내에서 전하 이동을 보여줍니다. [14] Gryzinski 방법을 기반으로 하는 수소 분자의 바닥 상태 및 첫 번째 여기 상태에 대한 기존의 진동 분해 이온화 단면 세트는 H2의 동위원소에 대한 단면으로 확장됩니다(i. [15] 데이터는 가장 낮은 에너지 기하학과 첫 번째 여기 상태에서 이러한 분자 시스템의 데카르트 좌표를 나타냅니다. [16] 바닥 상태와 첫 번째 들뜬 상태 에너지는 Pekar-type 변이 방법을 사용하여 평가되었습니다. [17] $$^{17}\hbox {F}$$의 첫 번째 여기 상태에 대한 결합이 관찰됩니다. 대상의 비탄성 채널이 광학 모델 결과와 비교할 때 영향을 주기는 하지만 탄성 산란에 더 많은 영향을 미치는 것입니다. [18] 4-cyanophenoxide(4-CP) 음이온의 첫 번째 여기 상태에 대해 처음으로 quadrupole-bound state(QBS)의 진동 Feshbach 공명의 자동 분리 역학이 실시간으로 조사되었습니다. [19] 16em}{0ex}}^{26}\mathrm{Mg}+n$ 가상 붕괴는 $^{26}\mathrm{Mg}(d,p)^{27}\mathrm{Mg}$ 반응에서 추론됩니다. DWBA(Distorted Wave Born approximation)를 사용하여 지면과 $^{27}\mathrm{Mg}$의 첫 번째 들뜬 상태를 채웁니다. [20] 3D 위치 에너지 표면은 지면과 첫 번째 여기 상태 사이에 원뿔형 교차/회피 교차의 존재를 나타냅니다. [21] 전자가 부착되고 생성된 음이온이 첫 번째 여기 상태 D1에 도달한 후, 우리는 D1 상태의 최소값과 거의 일치하는 왜곡된 트리아진 고리와의 원추형 교차를 통해 기저 전자 상태로의 빠른 전이를 제안합니다. [22] 결합되지 않은 상태 중 3개는 50Ar의 첫 번째 여기 상태를 통한 붕괴와 관련된 이벤트의 상대 에너지 스펙트럼에서 계수 수가 적기 때문에 잠정적으로만 배치될 수 있습니다. [23] $^{21}\mathrm{Na}$ 수준의 양성자 붕괴 분기 비율은 $^{20}\mathrm{Ne}$에서 지상 및 첫 번째 여기 상태에 대한 $p0$ 및 $p1$ 붕괴 채널에 대해 추론되었습니다. , 각각. [24] 우리는 폴라론의 기본 및 첫 번째 여기 상태 에너지, 두 상태에서의 이동성 및 폴라론의 수명을 도출했습니다. [25] 열 얽힘은 바닥 상태와 첫 번째 여기 상태 사이의 에너지 갭이 가장 큰 자기장에서 온도 상승에 대해 가장 지속되는 것으로 나타났습니다. [26] 선형, 비선형 및 총 흡수 계수, 굴절률 변화 및 전자의 바닥 상태 에너지와 첫 번째 여기 상태 사이의 민감도는 CSQD의 다른 차원, 입사광 강도의 다른 값 및 다른 조성에 대한 광자 에너지의 함수로 조사됩니다. 엑스. [27] 우리는 첫 번째 여기 상태와 바닥 상태 사이의 변동 에너지 갭을 계산하고 통계적 위상이 변화함에 따라 열린 상태로 유지된다는 것을 발견했습니다. [28] Fe XVIII, Co XIX, Ni XX, Cu XXI 및 Zn XXII의 바닥 및 1차 여기 상태에 대한 이온화 전위의 감소 및 광이온화 단면적에 대한 영향도 5개의 광전자 에너지에서 전자 밀도 범위 1022–1024cm-3에서 연구되었습니다. 범위는 100~500eV입니다. [29] 여기에서 원자가 결합(VB) 모델을 기반으로 3 × 3 준투과성 해밀턴 요소의 변형 특성을 유도하고 NN 기반 방법을 확장하여 H3+의 가장 낮은 3개의 전자 단일항 상태를 정확하게 diabatize합니다. 바닥 및 첫 번째 여기 상태 및 정삼각형 구성에 대한 첫 번째 및 두 번째 여기 상태 사이의 원추형 교차(D3h). [30] 우리는 제논의 첫 번째 여기 상태에 대한 공진 중화와 시스템 고유의 수용 요인과 함께 바닥 상태에 대한 Auger de-excitation으로 구성된 2단계 중화 메커니즘을 제안합니다. [31] 이 목표를 달성하기 위해 바닥 상태(S0) 및 첫 번째 여기 상태(S1) Cd-MOF/분석물 시스템의 구조를 평가했습니다. [32] nan [33] nan [34] nan [35] nan [36] nan [37] nan [38] nan [39] nan [40] nan [41] nan [42] nan [43] nan [44] nan [45] nan [46] nan [47] nan [48] nan [49] nan [50]
first excited singlet 첫 번째 들뜬 싱글렛
Low-lying vibrational energy levels of both the ground (S0) and first excited singlet (S1) states of formaldehyde have been determined using an exact kinetic energy operator and adiabatic potential. [1] These rate coefficients are an order of magnitude smaller for catalysts with charge transfer character in their first excited singlet (S1) or triplet (T1) states than for photocatalysts with locally excited character. [2] The first excited singlet state S1 plays a crucial role in the photochemistry. [3] The crowded molecular structure in space makes the electron donor and acceptor almost orthogonal, reducing the energy gap (ΔEST) between the first excited singlet (S1) and the triplet (T1) states and introducing significant TADF property. [4] More specifically, while in aromatic thiol derivatives dissociation is mainly triplet-state mediated, the first excited singlet state and first triplet state of alkyl thiol are both dissociative and hence potentially capable of generating the photoinduced radical species. [5] On the basis of the different electronic nature of the first excited singlet state the behavior of 2-, 3-, 4- and 5-CNI is discussed. [6] The excited state dynamics was explored by the surface hopping trajectory calculations which reproduced the ESIPT process in the first excited singlet state. [7] The geometry changes were fit to simultaneously reproduce the intensities of 72 lines in the fluorescence emission spectra, obtained via excitation of six different vibronic bands in the first excited singlet state, along with the three rotational constants from rotationally resolved electronic spectra. [8] DFT calculations on the photoisomerization of hydrazones of 1,2,4-oxadiazole derivatives to 1,2,5-triazoles have been performed showing that the reaction occurred through the first excited singlet state. [9] Singlet fission (SF) was directly observed from the upper vibrational levels of the first excited singlet state S1 in 6T thin film/single crystal within 30 fs, which competes with intramolecular vibrational relaxation. [10] Previous reports found the double protons in BPI-OH molecule are transferred step-by-step process BPI-OH(N)→BPI-OH(T1)→BPI-OH(T2) in the ground state (S0) and the first excited singlet state (S1). [11] The calculated energy difference (ΔEST) between the first excited singlet and triplet states of the closo-compounds demonstrate that the TADF characteristic of 4FC originates from a significantly small ΔEST maintained by the rigid structural fixation around its S0-optimized structure. [12] This ET occurs from the first excited singlet (S1) state of N-EC, in competition with intersystem crossing to populate the triplet (T1) state, from which ET may also arise. [13] We have previously shown, using a new class of emissive molecules, carbene-metal-amides (CMA), an unusual emission pathway based on spin-state inter-conversion - intramolecular rotation induces a shift in the relative energies of the first excited singlet and triplet states, leading to extremely efficient singlet-triplet state interconversion and photoemission. [14] Herein, the first excited singlet (S1) and triplet (T1) state and their gap (ΔEST) are computed based on TDDFT and recently developed coupled-cluster DLPNO-STEOM-CCSD method for Azine derivative. [15] 4); this subsequently undergoes (S0/S1) conical intersection through a structure having a CNO-kink and situated around 35-40 kcal/mol below the vertically excited geometry of the first excited singlet state (S1). [16] We obtained the energies of the first excited singlet (S1) and triplet (T1) states of the TADF materials by performing procedures in accordance with density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations to the ground state using dependence on the charge transfer amounts for the optimal Hartree-Fock percentage in the exchange-correlation of TD-DFT. [17] In the Franck-Condon region, the first excited singlet states (S1) of these complexes are characterized by mixed metal-to-ligand charge-transfer (MLCT) and ligand-centered (LC) excitations. [18] The dipole moment of BOPYIN-3 in the first excited singlet state and ground state was demonstrated by a linear Lippert-Mataga plot. [19]포름알데히드의 바닥(S0) 및 첫 번째 들뜬 일중항(S1) 상태의 저지대 진동 에너지 준위는 정확한 운동 에너지 연산자와 단열 전위를 사용하여 결정되었습니다. [1] 이러한 속도 계수는 국부적으로 여기된 특성을 갖는 광촉매보다 첫 번째 여기된 단일항(S1) 또는 삼중항(T1) 상태에서 전하 이동 특성을 갖는 촉매의 경우 훨씬 더 작습니다. [2] 첫 번째 여기된 단일항 상태 S1은 광화학에서 중요한 역할을 합니다. [3] 공간의 복잡한 분자 구조는 전자 공여체와 수용체를 거의 직교하게 만들어 첫 번째 여기된 단일항(S1)과 삼중항(T1) 상태 사이의 에너지 갭(ΔEST)을 줄이고 상당한 TADF 특성을 도입합니다. [4] 보다 구체적으로, 방향족 티올 유도체에서 해리는 주로 삼중항 상태 매개인 반면, 알킬 티올의 첫 번째 여기된 단일항 상태와 첫 번째 삼중항 상태는 모두 해리성이고 따라서 잠재적으로 광유도 라디칼 종을 생성할 수 있습니다. [5] 첫 번째 여기된 단일항 상태의 다른 전자적 특성을 기반으로 2-, 3-, 4- 및 5-CNI의 동작이 논의됩니다. [6] nan [7] nan [8] nan [9] nan [10] nan [11] nan [12] nan [13] nan [14] nan [15] nan [16] nan [17] nan [18] nan [19]
first excited triplet 첫 번째 들뜬 삼중주
The first excited triplet state 3B2 of CO2, including its vibrational structure, is considered in our model, and a more consistent approach to CO2 dissociation is also proposed. [1] Moreover, the calculated energy of their first excited triplet state structures confirmed their use as suitable photosensitizers to generate singlet oxygen for PDT. [2] As the homeotropically alignable columnar mesophase can thus be made to persist at room temperature, as energies higher than 3eV of the first excited triplet state are computed in agreement with the value reported for the parent arene, and as they are not fluorescent themselves, these compounds are of promise as aligning host matrices for blue-emitting TADF devices with improved light outcoupling. [3] In this work, we studied ground and first excited triplet state geometries, optical and phosphorescence properties of the two complexes [M(C^N)2(N^N)]+ with M = Ir and Rh, C^N = 2-(p-tolyl)pyridinato, and N^N = 4,4′-bis(hydroxymethyl)-2,2′-bipyridine using DFT and TD-DFT methods. [4] Consideration of the energetics of these processes indicates that the reactant dication beam contains ions in both the ground singlet state and the first excited triplet state. [5] Density functional theory PBE/TZVP calculations of the geometric structures in the ground singlet state S0 and the first excited triplet state T1 were carried out for Mg pheophorbide a (MgPhe) (i. [6]진동 구조를 포함하여 CO2의 첫 번째 여기 삼중항 상태 3B2가 우리 모델에서 고려되었으며 CO2 해리에 대한 보다 일관된 접근 방식도 제안되었습니다. [1] 더욱이, 그들의 첫 번째 여기 삼중항 상태 구조의 계산된 에너지는 PDT를 위한 일중항 산소를 생성하기 위한 적절한 감광제로서의 사용을 확인했습니다. [2] 수직 정렬 가능한 주상 중간상은 상온에서 유지될 수 있기 때문에 첫 번째 여기 삼중항 상태의 3eV보다 높은 에너지가 모체 아렌에 대해 보고된 값과 일치하여 계산되고 자체적으로 형광성을 나타내지 않기 때문에 이러한 화합물 개선된 광 아웃커플링을 사용하여 청색 발광 TADF 장치용 호스트 매트릭스를 정렬하는 것으로 가능성이 있습니다. [3] 이 작업에서 우리는 바닥 및 첫 번째 여기 삼중항 상태 기하학, 두 착물 [M(C^N)2(N^N)]+의 광학 및 인광 특성을 연구했으며 M = Ir 및 Rh, C^N = 2- (p-톨릴)피리디나토, 및 N^N = 4,4'-비스(히드록시메틸)-2,2'-비피리딘은 DFT 및 TD-DFT 방법을 사용합니다. [4] nan [5] nan [6]
first excited electronic 첫 번째 흥분 전자
For the first time, the decay relaxation times of the first excited electronic state of D149 dye, as obtained by transient absorption spectroscopy (TAS). [1] We present a comprehensive study of photoionization of OH radicals from the ground and first excited electronic states. [2] Modelling the cusp greatly improves the accuracy of the overall fit in both states, well below for the ground and for the first excited electronic state. [3] We develop two novel models of the H2+ molecule and its isotopes from which we assess quantum-mechanically and semi-classically whether the molecule anti-aligns with the field in the first excited electronic state. [4] The solvatochromic study of fluorescein is performed in order to obtain information on both the interactions with solvents in which it is dissolved and the electro-optical parameters of the molecule in the first excited electronic state. [5]과도 흡수 분광법(TAS)으로 얻은 D149 염료의 첫 번째 여기된 전자 상태의 붕괴 완화 시간. [1] 우리는 지상 및 첫 번째 여기된 전자 상태에서 OH 라디칼의 광이온화에 대한 포괄적인 연구를 제시합니다. [2] nan [3] nan [4] nan [5]
first excited level 첫 번째 흥분 수준
A lower limit on the half-life for the double-beta decay of 192Os to the first excited level of 192Pt was set as lim T1/2 = 2. [1] The obtained results show that the applied external fields have a huge impact on the intersubband transition between the ground and the first excited levels. [2] We calculate the quadrupolar electric quantum Love number of slowly rotating BHs and show that it depends most strongly on the first excited level of the quantum BH. [3]192Pt의 첫 번째 여기 준위까지 192Os의 이중 베타 붕괴에 대한 반감기의 하한은 lim T1/2 = 2로 설정되었습니다. [1] 얻어진 결과는 적용된 외부 필드가 지상과 첫 번째 여기 레벨 사이의 서브밴드 간 전이에 큰 영향을 미친다는 것을 보여줍니다. [2] nan [3]
first excited kramer
However, the effective energy barrier for magnetization reversal determined from the AC magnetic susceptibility measurements is much lower than the separation between the ground and the first excited Kramers doublet based on the CASSCF ab initio calculations. [1] The computational results reveal more axial g tensors as well as higher first excited Kramers doublets in 2 and 3, thus resulting in higher energy barriers in compounds 2 and 3. [2]그러나 AC 자화율 측정에서 결정된 자화 반전에 대한 유효 에너지 장벽은 CASSCF 초기 계산에 기반한 첫 번째 여기된 Kramers 이중선과 접지 사이의 간격보다 훨씬 낮습니다. [1] nan [2]
first excited macroscopic 최초의 흥분된 거시적
The examples and numerical evaluations illustrate experimental feasibility of estimation with SH accuracy of angular frequency between the ground and first excited macroscopic states of the condensate in the presence of moderate losses, which opens new perspectives for current frequency standard technologies. [1] The examples are illustrated for HL estimation of angular frequency between the ground and first excited macroscopic states of the condensate, which opens new perspectives for current frequency standards technologies. [2]예제와 수치 평가는 현재 주파수 표준 기술에 대한 새로운 관점을 제시하는 중간 손실이 있는 상태에서 지반과 응축수의 첫 번째 들뜬 거시 상태 사이의 각주파수의 SH 정확도로 추정의 실험적 타당성을 보여줍니다. [1] 예는 현재 주파수 표준 기술에 대한 새로운 관점을 열어주는 응축수의 첫 번째 들뜬 거시적 상태와 지상 사이의 각 주파수의 HL 추정에 대해 설명됩니다. [2]
first excited rotational 첫 번째 들뜬 회전
We present very accurate theoretical results of Penning ionization rate coefficients of the excited metastable helium atoms (4He(23S) and 3He(23S)) colliding with the hydrogen isotopologues (H2, HD, D2) in the ground and first excited rotational and vibrational states at subkelvin regime. [1] While the polarizability of the ground rotational state $J=0$ is isotropic, that of the first excited rotational state $J=1$ is anisotropic and depends strongly on the light polarization angle. [2]지상의 수소 동위체(H2, HD, D2)와 충돌하는 여기 준안정 헬륨 원자(4He(23S) 및 3He(23S))의 페닝 이온화 속도 계수와 첫 번째 여기된 회전 및 진동 상태에 대한 매우 정확한 이론적 결과를 제시합니다. 서브켈빈 체제에서. [1] 바닥 회전 상태 $J=0$의 편광성은 등방성인 반면, 첫 번째 여기 회전 상태 $J=1$의 편광성은 이방성이며 빛의 편광 각도에 크게 의존합니다. [2]