On the relationship between molecular spectroscopy and statistical mechanics: calculation of partition functions for triatomic molecules undergoing large-amplitude bending vibrations

被引：2

作者：

Sencanski, Milan V. ^{[2
]}

Radic-Peric, Jelena ^{[1
]}

Peric, Miljenko ^{[1
]}

机构：

[1] Univ Belgrade, Fac Phys Chem, Belgrade 11158, Serbia

[2] Univ Belgrade, Innovat Ctr, Fac Chem, Belgrade 11158, Serbia

来源：

JOURNAL OF THE SERBIAN CHEMICAL SOCIETY | 2011年 / 76卷 / 04期

关键词：

partition functions; triatomic molecules; large-amplitude bending; AB-INITIO; ELECTRONIC STATES; ISOMERIZATION;

D O I：

10.2298/JSC101126052S

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The evaluation of partition functions for triatomic molecules undergoing large-amplitude bending vibrations is discussed. It was supposed that the needed molecular structure data were obtained by means of ab initio calculations. Special attention is paid to the coupling between the bending and stretching modes and the interplay between bending motions and rotations. An appropriate scheme for variational computation of the energy levels is developed.

引用

页码：539 / 555

页数：17

共 7 条

[1]

[Anonymous], 1986, Physical Chemistry

[2]

Bunker P.R., 1979, Molecular Symmetry and Spectroscopy

[3] Ab initio investigation of the ground X 2A′ [X 2A1] and low-lying excited electronic states of C2B [J].

Jerosimic, Stanka V. ;

Sencanski, Milan V. ;

Radic-Peric, Jelena B. .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2010, 944 (1-3) :53-60

[4] ABINITIO STUDY OF THE HNC-]HCN ISOMERIZATION .2. CALCULATION OF THE ISOMERIZATION RATE-CONSTANT [J].

PERIC, M ;

MLADENOVIC, M ;

PEYERIMHOFF, SD ;

BUENKER, RJ .

CHEMICAL PHYSICS, 1984, 86 (1-2) :85-103

[5] ABINITIO STUDY OF THE ISOMERIZATION HNC -] HCN .1. ABINITIO CALCULATION OF THE HNC REVERSIBLE HCN POTENTIAL SURFACE AND THE CORRESPONDING ENERGY-LEVELS [J].

PERIC, M ;

MLADENOVIC, M ;

PEYERIMHOFF, SD ;

BUENKER, RJ .

CHEMICAL PHYSICS, 1983, 82 (03) :317-336

[6] EVALUATION OF PARTITION-FUNCTIONS OF TRIATOMIC-MOLECULES USING DATA OBTAINED BY ABINITIO CALCULATIONS - SUMS OF STATES OF MOLECULES WITH SPATIALLY DEGENERATE LOWEST ELECTRONIC STATES [J].

RADICPERIC, J ;

PERIC, M .

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 1987, 42 (01) :103-112

[7] On the relationship between molecular spectroscopy and statistical mechanics: calculation of vibrational-rotational energy levels and partition functions in the ground electronic state of BC2 [J].

Sencanski, Milan V. ;

Stojanovic, Ljiljana ;

Jerosimic, Stanka ;

Radic-Peric, Jelena ;

Peric, Miljenko .

JOURNAL OF THE SERBIAN CHEMICAL SOCIETY, 2011, 76 (04) :557-573

← 1 →