Rigorous factorization method of the vibrational and rotational contributions to the ro-vibrational partition function

被引：10

作者：

Strekalov, Mikhail L. ^{[1
]}

机构：

[1] Russian Acad Sci, Inst Chem Kinet & Combust, Siberian Branch, Novosibirsk 630090, Russia

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2021年 / 1202卷

关键词：

Rovibrational partition function; Diatomic molecules; Heat capacity; Summation formula; THERMODYNAMIC PROPERTIES; QUANTUM CORRECTIONS; PREDICTION; ENTHALPY; POINT;

D O I：

10.1016/j.comptc.2021.113337

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 study reports an accurate and new closed-form representation of the ro-vibrational partition function, using a small amount of spectroscopic constants of the ground electronic state. A rigorous factorization method is proposed for the vibrational and rotational contributions to the partition function using an average vibrational quantum number.

引用

页数：6

共 35 条

[1]

Abramowitz M., 1964, HDB MATH FUNCTIONS

[2] High-Temperature and Nonequilibrium Partition Function and Thermodynamic Data of Diatomic Molecules [J].

Babou, Y. ;

Riviere, Ph. ;

Perrin, M-Y. ;

Soufiani, A. .

INTERNATIONAL JOURNAL OF THERMOPHYSICS, 2009, 30 (02) :416-438

[3] The Transport Properties of Sodium Atoms and the Heat Capacity of Sodium Dimers at High Temperatures [J].

Biolsi, L. ;

Holland, P. M. .

INTERNATIONAL JOURNAL OF THERMOPHYSICS, 2010, 31 (4-5) :831-843

[4] Uncertainty of High Temperature Heat Capacities: The Case Study of the NH Radical [J].

Buchowiecki, Marcin .

JOURNAL OF PHYSICAL CHEMISTRY A, 2021, 125 (03) :795-800

[5] On the Complementarity of the Harmonic Oscillator Model and the Classical Wigner-Kirkwood Corrected Partition Functions of Diatomic Molecules [J].

Buchowiecki, Marcin .

ENTROPY, 2020, 22 (08)

[6] Vibrational Partition Function for the Multitemperature Theories of High-Temperature Flows of Gases and Plasmas [J].

Buchowiecki, Marcin .

JOURNAL OF PHYSICAL CHEMISTRY A, 2020, 124 (20) :4048-4052

[7]

Buchowiecki M, 2019, INT J THERMOPHYS, V40, DOI 10.1007/s10765-019-2538-9

[8] CHEBYSHEV APPROXIMATIONS FOR DAWSONS INTEGRAL [J].

CODY, WJ ;

PACIOREK, KA ;

THACHER, HC .

MATHEMATICS OF COMPUTATION, 1970, 24 (109) :171-&

[9] EQUILIBRIUM-CONSTANTS FOR THE FORMATION OF VANDERWAALS DIMERS - CALCULATIONS FOR AR-AR AND MG-MG [J].

DARDI, PS ;

DAHLER, JS .

JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (05) :3562-3572

[10] Semi-exact solutions of sextic potential plus a centrifugal term [J].

Dong, Qian ;

Sun, Guo-Hua ;

He, Bing ;

Dong, Shi-Hai .

JOURNAL OF MATHEMATICAL CHEMISTRY, 2020, 58 (10) :2197-2203

← 1 2 3 4 →