Quantitative molecular thermochemistry based on path integrals.
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)].
Glaesemann
Kurt R
KR
Chemistry and Materials Science Directorate, Lawrence Livermore National Laboratory, University of California, 94551, USA. glaesemann@llnl.gov
Fried
Laurence E
LE