Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5415646 | Journal of Molecular Spectroscopy | 2008 | 7 Pages |
Abstract
An efficient method is presented to calculate the intra-molecular potential energies and electrical dipole moments of CO2 molecules at the electronic ground state by solving the Kohn-Sham (KS) equation for a total of 101Â 992 nuclear configurations. The projector-augmented wave (PAW) exchange-correlation potential functionals and plane wave (PW) basis functions were used in solving the KS equation. The calculated intra-molecular potential function was then included in the pure vibrational Schrödinger equation to determine the vibrational energy eigen values and eigen functions. The vibrational wave functions combined with the calculated dipole moment function were used to determine the transition dipole moments. The calculated results were compared with the experimental data.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Zhi Liang, Hai-Lung Tsai,