scholarly journals Overlapping Electronic States with Nearly Parallel Transition Dipole Moments in Reduced Anionic Flavin Can Distort Photobiological Dynamics

2016 ◽  
Vol 138 (45) ◽  
pp. 14880-14889 ◽  
Author(s):  
Raymond F. Pauszek ◽  
Goutham Kodali ◽  
M. Salim U. Siddiqui ◽  
Robert J. Stanley
Keyword(s):  
Dipole Moments ◽  
Electronic States ◽  
Transition Dipole ◽  
Transition Dipole Moments

Electronic energies, dipole moment matrix elements, and static polarizabilities and hyperpolarizabilities for some diphenyl molecules

1993 ◽  
Vol 71 (10) ◽  
pp. 1663-1671 ◽  
Author(s):  
Shahul H. Nilar ◽  
Ajit J. Thakkar ◽  
Anne E. Kondo ◽  
William J. Meath
Keyword(s):  
Inductive Effect ◽  
Dipole Moments ◽  
Electronic States ◽  
Electronic Transitions ◽  
Moment Matrix ◽  
Conjugation Length ◽  
Transition Dipole ◽  
Future Studies ◽  
Transition Dipole Moments ◽  
Neglect Of Differential Overlap

The "giant dipole" molecules, NR1R2—C6H4—(C≡C)n—C6H4—NO2n = 0, 1, 2, are studied theoretically for three sets of substituents: R1 = R2 = H, R1 = H, R2 = CH3, and R1 = R2 = CH3. For each of these nine molecules, the energies, and permanent and transition dipole moments for the 20 lowest electronic states are calculated using the intermediate neglect of differential overlap (INDO) approximation at the configuration interaction with single excitations (CIS) level. Static polarizabilities and hyperpolarizabilities for the ground states are reported for these "push–pull" molecules. The changes in the physical properties of interest due to increase in conjugation length and the inductive effect of substituents on the donor group attached to the rings are discussed. The energies and permanent and transition dipole moments for the ten lowest electronic states are tabulated for use in future studies of the spectral and dynamical effects of permanent dipoie moments on laser-induced one- and multi-photon electronic transitions in realistic models for many-level giant dipole molecules.

Adiabatic and quasi-diabatic investigation of the strontium hydride cation SrH+: structure, spectroscopy, and dipole moments

2016 ◽  
Vol 94 (9) ◽  
pp. 791-802 ◽  
Author(s):  
Sana Belayouni ◽  
Chedli Ghanmi ◽  
Hamid Berriche
Keyword(s):  
Potential Energy ◽  
Dipole Moments ◽  
Electronic States ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Transition Dipole ◽  
Avoided Crossing ◽  
Wide Range ◽  
Transition Dipole Moments ◽  
Internuclear Distances

Ab initio investigation has been performed for the strontium hydride cation SrH + using a standard quantum chemistry approach. It is based on the pseudopotentials for atomic core representations, Gaussian basis sets, as well as with full configuration interaction calculations. A diabatisation procedure based on the effective hamiltonian theory and an effective metric is used to produce the quasi-diabatic potential energy. Adiabatic and quasi-diabatic potential energy curves and their spectroscopic parameters for the ground and many excited electronic states of 1,3Σ+, 1,3Π, and 1,3Δ symmetries have been determined. Their predicted accuracy is discussed by comparing our well depths and equilibrium positions with the available experimental and theoretical results. Moreover, we localized and analyzed numerous avoided crossings between the electronic states of 1,3Σ+ and 1,3Π symmetries. The correction of the electron affinity of the H atom is also considered, for the 1–101Σ+ electronic states, to improve the accuracy of the adiabatic potential energies of these states. In addition, we calculated the dipole moments, for a wide range of internuclear distances in both diabatic and quasi-diabatic representations. The adiabatic permanent dipole moments for the 101Σ+ electronic states revealed ionic characters related to electron transfer and yields both SrH(+) and Sr(+)H arrangements. The transition dipole moments between neighbor electronic states revealed many peaks around the avoided crossing positions.

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