Yulia N. Kalugina, Mikhail A. Buldakov and Victor N. Cherepanov Static hyperpolarizability of the van der Waals complex CH4N2 Journal of Computational Chemistry 33
The first hyperpolarizability of the CH4N2 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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