Prediction of cross second virial coefficients for dimer H2-O2 from ab initio calculations of intermolecular potentials


Authors

  • Phạm Văn Tất và cộng sự
DOI: https://doi.org/10.15625/4284

Abstract

The intermolecular interaction potentials of the dimer H2-O2 were calculated from quantum mechanics, using coupled-cluster theory CCSD(T) and correlation-consistent basis sets aug-cc-pVmZ (m = 2, 3); the results were extrapolated to the basis set limit aug-cc-pV23Z. The quantum mechanical results were used to construct 5-site pair potential functions. The cross second virial coefficients of the dimer hydrogen-oxygen were obtained by integration; in these cases corrections for quantum effects were included. The results agree well with experimental data and empirical correlations.

Downloads

Download data is not yet available.

Downloads

Abstract View: 98
PDF Downloaded: 51

Published

31-07-2014

How to Cite

Tất và cộng sự, P. V. (2014). Prediction of cross second virial coefficients for dimer H2-O2 from ab initio calculations of intermolecular potentials. Vietnam Journal of Chemistry, 46(1), 120–126. https://doi.org/10.15625/4284

Issue

Vol. 46 No. 1 (2008)

Section

Articles