First principles computation of thermochemical properties beyond the harmonic approximation. I. Method and application to the water molecule and its isotopomers-Reference-Cited by-同舟云学术

First principles computation of thermochemical properties beyond the harmonic approximation. I. Method and application to the water molecule and its isotopomers

Published:1992-05-15 Issue:10 Volume:96 Page:7633-7645
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Martin J. M. L.,François J. P.,Gijbels R.

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.462364

Reference47 articles.

1. Calculation of thermodynamic functions for polyatomic molecules

2. Theoretical thermochemistry. 1. Heats of formation of neutral AHn molecules (A = Li to Cl)

3. Accurate ab initio predictions of the dissociation energy and heat of formation of first-row hydrides

4. Accurate ab initio spectroscopic and thermodynamic properties for the SiC molecule

5. Ab initio spectroscopy and thermochemistry of the BN molecule

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