Quantitative molecular thermochemistry based on path integrals
Abstract
The calculation of thermochemical data requires accurate molecular energies and heat capacities. Traditional methods rely upon the standard harmonic normal-mode analysis to calculate the vibrational and rotational contributions. We utilize path-integral Monte Carlo for going beyond the harmonic analysis and to calculate the vibrational and rotational contributions to ab initio energies. This is an application and an extension of a method previously developed in our group [J. Chem. Phys. 118, 1596 (2003)].
- Publication:
-
Journal of Chemical Physics
- Pub Date:
- July 2005
- DOI:
- 10.1063/1.1954771
- Bibcode:
- 2005JChPh.123c4103G
- Keywords:
-
- 31.15.Ar;
- 33.15.Mt;
- 05.10.Ln;
- 02.70.Ss;
- Ab initio calculations;
- Rotation vibration and vibration-rotation constants;
- Monte Carlo methods;
- Quantum Monte Carlo methods