Transition dipole interaction in polypeptides: Ab initio calculation of transition dipole parameters

Ab initio dipole surfaces, vibrationally averaged dipole moments, and infrared transition intensities for KCN and LiCN

Ab initio calculation of the dipole transition moment and band oscillator strengths of the CO (A-X) transition

Band-integrated oscillator strengths of the CO A1Π− X1Σ+ transition for 0 ≤ v′ ≤ 23 and v′′ = 0− 1 have been calculated from an ab initio dipole transition moment given by highly correlated electronic wave functions. The calculations were carefully optimized to represent the dipole transition moment in the large range of internuclear distances necessary to describe correctly high vibrational le...

Ab initio calculation of the KRb dipole moments

The relativistic configuration interaction valence-bond method has been used to calculate permanent and transition electric dipole moments of the KRb heteronuclear molecule as a function of internuclear separation. The permanent dipole moment of the ground-state X S potential is found to be 0.30~2! ea0 at the equilibrium internuclear separation with excess negative charge on the potassium atom....

The minimal model of light harvesting complex with dipole-quadrupole interaction derived from ab initio calculation

A minimal, one-parameter model of the excitonic Hamiltonian for the light harvesting complex of purple bacteria (LH2) based on ab initio calculation of the excitonic energies is proposed. The set of input parameters contains positions of atoms in 27 bacteriochlorophyll pigments only. The excitation energies, transition dipole and quadrupole moments of the bacteriochlorophyll units were calculat...

Transition dipole strength of eumelanin.

We report the transition dipole strength of eumelanin (the principal human photoprotective pigment) in the ultraviolet and visible. We have used both theoretical (density functional) and experimental methods to show that eumelanin is not an unusually strong absorber amongst organic chromophores. This is somewhat surprising given its role as a photoprotectant, and suggests that the dark coloring...