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Ab initio calculations of electric multipole moments, (higher) polarizabilities and first hyperpolarizabilitiy of (H2S)n, n = 1-4 Y. N. Kalugina, D. A. Sunchugashev, V. N. Cherepanov

By: Kalugina, Yulia NContributor(s): Sunchugashev, Dmitriy A | Cherepanov, Victor NMaterial type: ArticleArticleSubject(s): мультипольные моменты | гиперполяризуемость | димер H2SGenre/Form: статьи в журналах Online resources: Click here to access online In: Chemical physics letters Vol. 692. P. 184-190Abstract: In this work, the electric multipole moments and the polarizabilities , and the first hyperpolarizability for H2S have been calculated at the MP2, CCSD and CCSD(T)/aug-cc-pVXZ (X = T, Q, 5) levels of theory. The multipole moments were extrapolated to the CBS limit. In addition, the electric properties of H2S and H2S dimer were computed using density functional theory. Some new stable configurations of complexes (H2S)n = 2–4 have been found. New insight has been obtained on the features of the vibrational spectra of considered complexes, and anisotropic and isotropic properties of Raman scattering of H2S dimer.
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In this work, the electric multipole moments and the polarizabilities , and the first hyperpolarizability for H2S have been calculated at the MP2, CCSD and CCSD(T)/aug-cc-pVXZ (X = T, Q, 5) levels of theory. The multipole moments were extrapolated to the CBS limit. In addition, the electric properties of H2S and H2S dimer were computed using density functional theory. Some new stable configurations of complexes (H2S)n = 2–4 have been found. New insight has been obtained on the features of the vibrational spectra of considered complexes, and anisotropic and isotropic properties of Raman scattering of H2S dimer.

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