Determination of Vibrational Energy Levels and Transition Dipole Moments of CO₂ Molecules by Density Functional Theory
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 101 992 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.
Z. Liang and H. Tsai, "Determination of Vibrational Energy Levels and Transition Dipole Moments of CO₂ Molecules by Density Functional Theory," Journal of Molecular Spectroscopy, Elsevier, Dec 2008.
The definitive version is available at http://dx.doi.org/10.1016/j.jms.2008.07.008
Mechanical and Aerospace Engineering
United States. Department of the Navy
Keywords and Phrases
CO2; DFT; PW Basis Functions; Transition Dipole Moment
Article - Journal
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