Static hyperpolarizability of the van der Waals complex CH(4)-N(2).
The static first hyperpolarizability of the van der Waals CH(4)-N(2) 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 a(0)) 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 a(0). 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 CH(4)-N(2) complex, the intensity and degree of depolarization of the hyper-Rayleigh scattering are noticeable decreased (by ∼10%) to be compared with the free CH(4) and N(2) molecules.
Tomsk State University, 36, Lenin Avenue, 634050 Tomsk, Russia. kalugina@phys.tsu.ru
Yulia N
YN
Kalugina
Mikhail A
MA
Buldakov
Victor N
VN
Cherepanov
D057927:Hydrophobic and Hydrophilic Interactions; D008697:Methane / Q000737:chemistry*; D009584:Nitrogen / Q000737:chemistry*; D011789:Quantum Theory
D009584:Nitrogen; D008697:Methane