Static hyperpolarizability of the van der Waals complex CH4N2
Article first published online: 20 AUG 2012
Copyright © 2012 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 33, Issue 32, pages 2544–2553, 15 December 2012
How to Cite
Kalugina, Y. N., Buldakov, M. A. and Cherepanov, V. N. (2012), Static hyperpolarizability of the van der Waals complex CH4N2. J. Comput. Chem., 33: 2544–2553. doi: 10.1002/jcc.23093
- Issue published online: 15 NOV 2012
- Article first published online: 20 AUG 2012
- Manuscript Accepted: 14 JUL 2012
- Manuscript Revised: 12 JUL 2012
- Manuscript Received: 15 MAY 2012
- CPER Haute-Normandie/CNRT/Energie, Electronique, Matériaux
- ab initio calculation;
- van der Waals complex;
The static first hyperpolarizability of the van der Waals CH4N2 complex was calculated. The calculations were carried out in the approximation of the rigid interacting molecules for a broad range of intermolecular separations (R = 6–40 a0) and for six configurations at CCSD(T) level of theory using the correlation consistent aug-cc-pVTZ basis set with the basis set superposition error correction. It was shown that the long-range classical approximation, including the terms up to R−6, is in a good agreement with ab initio calculations for R > 11 a0. It was found out that for the family of most stable configurations of the complex, the first hyperpolarizability invariants practically do not change (the changes are less than 0.1%). Under forming the stable van der Waals CH4N2 complex, the intensity and degree of depolarization of the hyper-Rayleigh scattering are noticeable decreased (by ∼10%) to be compared with the free CH4 and N2 molecules. © 2012 Wiley Periodicals, Inc.