Explicitly correlated study of the torsional vibrations of HSOSH molecule. Comparison with MP2/CBS(T,Q) level of theory-Reference-Cited by-同舟云学术

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Explicitly correlated study of the torsional vibrations of HSOSH molecule. Comparison with MP2/CBS(T,Q) level of theory

Published:2022-04-23 Issue:1 Volume:749 Page:9-17
ISSN:1542-1406
Container-title:Molecular Crystals and Liquid Crystals
language:en
Short-container-title:Molecular Crystals and Liquid Crystals

Author:

Pitsevich G.¹^ORCID,Malevich A.²,Doroshenko I.³

Affiliation:

1. Department of Physical Optics and Applied Informatics, Faculty of Physics, Belarusian State University, Minsk, Belarus

2. Department of Differential Equations and System Analysis, Faculty of Mechanics and Mathematics, Belarusian State University, Minsk, Belarus

3. Faculty of Physics, Taras Shevchenko National University of Kyiv, Kyiv, Ukraine

Publisher

Informa UK Limited

Subject

Condensed Matter Physics,General Materials Science,General Chemistry

Link

https://www.tandfonline.com/doi/pdf/10.1080/15421406.2022.2067670

Reference37 articles.

1. Basis set convergence of CCSD(T) equilibrium geometries using a large and diverse set of molecular structures

2. Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions

3. Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon

4. Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited

5. Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. I. General theory

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1. The tunneling splittings of the ground state and some excited vibrational states for the inversion motion in H3C− anion and H3Si radical;Journal of Molecular Spectroscopy;2024-06

2. Torsional IR spectra of three conformers of the resorcinol molecule;Molecular Physics;2023-11

3. A convenient set of vibrational coordinates for 2D calculation of the tunneling splittings of the ground state and some excited vibrational states for the inversion motion in H3O+, H3O−, and H3O;Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy;2023-08

4. Modelling of the torsional IR spectra of the HSSSH, DSSSH, and DSSSD molecules;Computational and Theoretical Chemistry;2023-04

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