The vibronic profiles of one-photon absorption spectra of dioxaborine heterocycles in gas phase and solution have been calculated at the Hartree-Fock and density-functional-theory levels. The polarizable continuum model has been applied to simulate the solvent effect, while the linear coupling model is used to compute the Franck-Condon and Herzberg-Teller contributions. It is found that a good ...

The expressions foavibrational overlap integrals of the one-dimensional harmonic wavefunctions (centenxi about different equilibrium positions and having different frequencies) have been derived in a simple and straightforward way.

Understanding light-induced processes in biological and human-made molecular systems is one of the main goals physical chemistry. It has been known for years that photoinduced dynamics atomic nuclei can be studied by looking at vibrational substructure electronic absorption emission spectra. However, theoretical simulation needed to understand how translates into spectral features. Here, we rev...

Resonance Raman excitation profiles have been measured for the bovine visual pigment rhodopsin using excitation wavelengths ranging from 457.9 to 647.1 nm. A complete Franck-Condon analysis of the absorption spectrum and resonance Raman excitation profiles has been performed using an excited-state, time-dependent wavepacket propagation technique. This has enabled us to determine the change in g...

the expressions foavibrational overlap integrals of the one-dimensional harmonic wavefunctions (centenxi about different equilibrium positions and having different frequencies) have been derived in a simple and straightforward way.