Potential energy functions (PEFs) of the X (1)A(') and A (1)A(") states of HSiF have been computed using the coupled-cluster single-double plus perturbative triple excitations and complete-active-space self-consistent-field multireference internally contracted configuration interaction methods, respectively, employing augmented correlation-consistent polarized-valence quadruple-zeta basis sets....

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 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 ...

We show that the set of transfer matrices of an arbitrary fusion type for an integrable quantum model obey these bilinear functional relations, which are identified with an integrable dynamical system on a Grassmann manifold (higher Hirota equation). The bilinear relations were previously known for a particular class of transfer matrices corresponding to rectangular Young diagrams. We extend th...

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.

A strong enhancement of absorption to the lowest A1 state is observed for vibrationally excited chloromethyl radicals. It is demonstrated that this enhancement is due to a significant increase in both electronic and vibrational Franck–Condon factors. Electronic structure calculations of potential energy surfaces ~PESs! and transition dipole moments for the ground and the two lowest excited stat...

S. A. Carter, ' T. F. Rosenbaum, 3. M. Honig, and 3. Spalek "The James Franck Institute and Department of Chemistry, The Unicersity of Chicago, Chicago, Illinois 60637 'T-he James Franck Institute and Department of Physics, The University of Chicago, Chicago, Illinois 60637 "'Department of Chemistry, Purdue University, West Lafayette, Indiana 47907 ' 'Department of Physics, Purdue University, W...

Restricted-spin coupled-cluster single-double plus perturbative triple excitation [RCCSD(T)] potential energy functions (PEFs) were calculated for the X (2)A" and A (2)A' states of HPCl employing the augmented correlation-consistent polarized-valence-quadruple-zeta (aug-cc-pVQZ) basis set. Further geometry optimization calculations were carried out on both electronic states of HPCl at the RCCSD...