The PQN-Code Program Based on Polynomials of Quantum Numbers for Calculating the Centers of Lines in Infrared Spectra of Polyatomic Molecules and Matrix Elements of a Dipole Moment

被引：0
作者：
Yur'ev, M. Yu. [1 ]
Vakhromov, V. M. [1 ]
Voloshchenko, A. O. [1 ]
Klink, L. B. [1 ]
机构：
[1] Irkutsk Natl Res Tech Univ, Inst Quantum Phys, Irkutsk 664074, Russia
来源：
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2024年 / 98卷 / 05期
关键词：
perturbation theory; dipole moment; polyatomic molecules; anharmonic vibrations; ANHARMONIC-FORCE FIELD; ELECTROOPTICS; WATER; SO2;
D O I：
10.1134/S0036024424050352
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 authors present a computer program based on a formalism of polynomials of quantum numbers [K. V. Kazakov, Quantum Theory of Anharmonic Effects in Molecules (Elsevier, Amsterdam, 2012)]. The program's operating algorithm is described in detail. Results from calculating levels of ground and resonance energies, along with matrix elements of the dipole moment function for ozone isotopologues O-16(3) and O-18(3) and sulfur compounds SO2 and H2S, are presented as examples.
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页码：920 / 928
页数：9
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