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Yulia N. Kalugina, Mikhail A. Buldakov and Victor N. Cherepanov Static hyperpolarizability of the van der Waals complex CH4[BOND]N2 Journal of Computational Chemistry 33

Version of Record online: 20 AUG 2012 | DOI: 10.1002/jcc.23093

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The first hyperpolarizability of the CH4[BOND]N2 complex has been calculated in the approximation of rigid interacting molecules for six configurations at CCSD(T)/aug-cc-pVTZ level of theory with the BSSE correction. Calculations in the long-range classical approximation were also carried out, including terms up to R−6. Under stable complex formation, the intensity and degree of depolarization of the hyper-Rayleigh scattering are noticeable decreased (by ∼10%) in comparison with free CH4 and N2 molecules.

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