Now showing items 1-4 of 4
Solvent effects on the vibronic one-photon absorption profiles of dioxaborine heterocycles
(Georgia Institute of Technology, 2005-11)
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 ...
Breakdown of the mirror image symmetry in the optical absorption/emission spectra of oligo(para-phenylene)s
(Georgia Institute of Technology, 2005-01)
The absorption and emission spectra of most luminescent, π-conjugated, organic molecules are the mirror image of each other. In some cases, however, this symmetry is severely broken. In the present work, the asymmetry ...
Effective conjugation and Raman intensities in oligo(para-phenylene)s: A microscopic view from first-principles calculations
(Georgia Institute of Technology, 2005-03)
Electron-phonon coupling in oligo(para-phenylene)s is addressed in terms of the off-resonance Raman intensities of two distinct modes at 1220 and 1280 cm−1. On the basis of Albrecht’s theory, vibrational coupling and Raman ...
Hybrid correlation models based on active-space partitioning: Correcting second-order Møller-Plesset perturbation theory for bond-breaking reactions
(Georgia Institute of Technology, 2005-06)
Møller–Plesset second-order (MP2) perturbation theory breaks down at molecular geometries which are far away from equilibrium. We decompose the MP2 energy into contributions from different orbital subspaces and show that ...