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

被引：7

作者：

Klimenko, Tatyana A. ^{[1
]}

Ivanov, Vladimir V. ^{[1
]}

Lyakh, Dmitry I. ^{[1
]}

Adamowicz, Ludwik ^{[2
]}

机构：

[1] Kharkov Natl Univ, Dept Chem, Kharkov, Ukraine

[2] Univ Arizona, Dept Chem, Tucson, AZ 85721 USA

来源：

CHEMICAL PHYSICS LETTERS | 2010年 / 493卷 / 1-3期

关键词：

ELECTRONIC STATES; HF MOLECULE; BASIS-SETS;

D O I：

10.1016/j.cplett.2010.04.075

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 (X(1)Sigma(+)) and excited (B(1)Sigma(+)) states of (19)FH. 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-consistentfield 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. (C) 2010 Elsevier B. V. All rights reserved.

引用

页码：173 / 178

页数：6

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