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.

引用

页码：920 / 928

页数：9