A calculation of spectroscopic parameters for hydrogen fluoride with multi-reference state-specific coupled-cluster method

Tatyana A. Klimenko; Vladimir V. Ivanov; Dmitry I. Lyakh; Ludwik Adamowicz

doi:10.1016/j.cplett.2010.04.075

A calculation of spectroscopic parameters for hydrogen fluoride with multi-reference state-specific coupled-cluster method

Tatyana A. Klimenko
, Vladimir V. Ivanov
, Dmitry I. Lyakh
, Ludwik Adamowicz

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

Abstract

The multi-reference state-specific coupled-cluster method with a complete-active-space reference (CASCC) developed by our group has been used to calculate the potential energy curves, spectroscopic parameters, and vibrational levels for the ground (X1Σ⁺) and excited (B1Σ ⁺) states of ¹⁹FH. The working algorithm for the CASCC method was derived with a computer-based automated approach that generates the CC energy and amplitude equations and the corresponding coupled-cluster diagrams. The spin-orbital sets for the CASCC calculations have been obtained using the complete-active-space self-consistent-field method (CASSCF). As determined by comparing the theoretical results with experimental ones reconstructed using the Rydberg-Klein-Reese method, the CASCC energies are better than those obtained with the CCSD and EOM-CCSD methods.

Original language	English (US)
Pages (from-to)	173-178
Number of pages	6
Journal	Chemical Physics Letters
Volume	493
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2010.04.075
State	Published - Jun 17 2010

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2010.04.075

Cite this

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title = "A calculation of spectroscopic parameters for hydrogen fluoride with multi-reference state-specific coupled-cluster method",

abstract = "The multi-reference state-specific coupled-cluster method with a complete-active-space reference (CASCC) developed by our group has been used to calculate the potential energy curves, spectroscopic parameters, and vibrational levels for the ground (X1Σ+) and excited (B1Σ +) states of 19FH. The working algorithm for the CASCC method was derived with a computer-based automated approach that generates the CC energy and amplitude equations and the corresponding coupled-cluster diagrams. The spin-orbital sets for the CASCC calculations have been obtained using the complete-active-space self-consistent-field method (CASSCF). As determined by comparing the theoretical results with experimental ones reconstructed using the Rydberg-Klein-Reese method, the CASCC energies are better than those obtained with the CCSD and EOM-CCSD methods.",

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T1 - A calculation of spectroscopic parameters for hydrogen fluoride with multi-reference state-specific coupled-cluster method

AU - Klimenko, Tatyana A.

AU - Ivanov, Vladimir V.

AU - Lyakh, Dmitry I.

AU - Adamowicz, Ludwik

PY - 2010/6/17

Y1 - 2010/6/17

N2 - The multi-reference state-specific coupled-cluster method with a complete-active-space reference (CASCC) developed by our group has been used to calculate the potential energy curves, spectroscopic parameters, and vibrational levels for the ground (X1Σ+) and excited (B1Σ +) states of 19FH. The working algorithm for the CASCC method was derived with a computer-based automated approach that generates the CC energy and amplitude equations and the corresponding coupled-cluster diagrams. The spin-orbital sets for the CASCC calculations have been obtained using the complete-active-space self-consistent-field method (CASSCF). As determined by comparing the theoretical results with experimental ones reconstructed using the Rydberg-Klein-Reese method, the CASCC energies are better than those obtained with the CCSD and EOM-CCSD methods.

AB - The multi-reference state-specific coupled-cluster method with a complete-active-space reference (CASCC) developed by our group has been used to calculate the potential energy curves, spectroscopic parameters, and vibrational levels for the ground (X1Σ+) and excited (B1Σ +) states of 19FH. The working algorithm for the CASCC method was derived with a computer-based automated approach that generates the CC energy and amplitude equations and the corresponding coupled-cluster diagrams. The spin-orbital sets for the CASCC calculations have been obtained using the complete-active-space self-consistent-field method (CASSCF). As determined by comparing the theoretical results with experimental ones reconstructed using the Rydberg-Klein-Reese method, the CASCC energies are better than those obtained with the CCSD and EOM-CCSD methods.

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JO - Chemical Physics Letters

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A calculation of spectroscopic parameters for hydrogen fluoride with multi-reference state-specific coupled-cluster method

Abstract

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