Ab initio Intermolecular Potential Energy Surface and Calculation of Second Virial Coefficients for the Cl_2- Cl_2 Dimer

Nguyen Thanh Duoc ； Nguyen Thi Ai Nhung ； Tran Duong ； Pham Van Tat

《Smart Science》 3卷4期 (2015/12) Pp. 193-201

https://doi.org/10.6493/SmartSci.2015.342

並列摘要

The results presented in this paper are the ab initio intermolecular potentials and the second virial coefficient, B_2 (T) of the dimer Cl_2-Cl_2. These ab initio potentials were proposed by the quantum chemical calculations at high level of theory CCSD (T) with basis sets of Dunning's valence correlation-consistent aug-cc-pVmZ (m = 2, 3); these results were extrapolated to complete basis set limit aug-cc-pV23Z. The ab initio energies of complete basis set limit aug-cc-pV23Z resulted from the exponential extrapolation were used to construct the 5-site pair potential functions. The second virial coefficients for this dimer were predicted from those with four-dimensional integration. The second virial coefficients were also corrected to first-order quantum effects. The results turn out to be in good agreement with experimental data, if available, or with those from empirical correlation. The quality of ab initio 5-site potentials proved the reliability for prediction of molecular thermodynamic properties.

並列關鍵字

5-site potentials ； Second virial coefficients ； Ab initio energy