Электронная библиотека (репозиторий) Томского государственного университета
2018 | Kalugina, Yulia N.

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Add   Ab initio calculations of electric multipole moments, (higher) polarizabilities and first hyperpolarizabilitiy of (H2S)n, n = 1-4
Authors: Kalugina, Yulia N. | Sunchugashev, Dmitriy A. | Cherepanov, Victor N.
Source: Chemical physics letters. 2018. Vol. 692. P. 184-190
Type: статьи в журналах
Date: 2018
Description: 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 ... More
Add   Ab initio potential and rotational spectra of the CO-N2 complex
Authors: Tarabukin, I. V. | Schlemmer, S. | Kalugina, Yulia N. | van der Avoird, A. | Surin, L. A.
Source: Journal of chemical physics. 2018. Vol. 148, № 4. P. 044313-1-044313-1
Type: статьи в журналах
Date: 2018
Description: Ab initio calculations of the intermolecular potential energy surface (PES) of CO–N2 have been carried out using the closed-shell single- and double-excitation coupled cluster approach with a non-iter ... More
Add   Interaction of H2O with CO: potential energy surface, bound states and scattering calculations
Authors: Faure, A. | van der Avoird, A. | Walker, K. | Lique, Francois | Kalugina, Yulia N.
Source: Physical chemistry chemical physics. 2018. Vol. 20, № 8. P. 5469-5477
Type: статьи в журналах
Date: 2018
Description: Collisions between H2O and CO play a crucial role in the gaseous component of comets and protoplanetary disks. We present here a five-dimensional potential energy surface (PES) for the H2O-CO collisio ... More
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