Now showing items 1-3 of 3
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: Seeking accurate O(N ⁵) ab initio methods for bond breaking
(Georgia Institute of Technology, 2006-08)
Møller-Plesset second-order (MP2) perturbation theory remains the least expensive standard ab initio method that includes electron correlation, scaling as O(N ⁵) with the number of molecular orbitals N. Unfortunately, when ...