An approximation for hindered rotor state energies

被引：20

作者：

Barker, JR

Shovlin, CN

机构：

[1] Univ Michigan, Dept Atmospher Ocean & Space Sci, Ann Arbor, MI 48109 USA

[2] Univ Michigan, Dept Chem, Ann Arbor, MI 48109 USA

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 383卷 / 1-2期

关键词：

D O I：

10.1016/j.cplett.2003.11.024

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：

A method suggested by Troe [J. Chem. Phys. 66 (1977) 4758] for estimating hindered internal rotation state energies is first evaluated and then extended by including anharmonic terms and introducing a smooth switching function. Comparisons between calculated thermodynamic functions and exact results [J. Chem. Phys. 10 (1942) 428] show that the extended method is greatly improved and performs at a level comparable to other approximate methods, but without their drawbacks. The extended method is very useful for calculating the densities of states and partition functions needed for reaction rate theories. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：203 / 207

页数：5

共 30 条

[21]

Robinson P.J., 1972, UNIMOLECULAR REACTIO

[22] ACCURATE EVALUATION OF INTERNAL ENERGY-LEVEL SUMS AND DENSITIES INCLUDING ANHARMONIC OSCILLATORS AND HINDERED ROTORS [J].

STEIN, SE ;

RABINOVITCH, BS .

JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (06) :2438-2445

[23] THEORY OF THERMAL UNIMOLECULAR REACTIONS AT LOW-PRESSURES .2. STRONG COLLISION RATE CONSTANTS - APPLICATIONS [J].

TROE, J .

JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (11) :4758-4775

[24] SIMPLIFIED MODELS FOR ANHARMONIC NUMBERS AND DENSITIES OF VIBRATIONAL-STATES .1. APPLICATION TO NO2 AND H-3(+) [J].

TROE, J .

CHEMICAL PHYSICS, 1995, 190 (2-3) :381-392

[25] A SIMPLE APPROXIMATION FOR THE VIBRATIONAL PARTITION-FUNCTION OF A HINDERED INTERNAL-ROTATION [J].

TRUHLAR, DG .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1991, 12 (02) :266-270

[26] Ab initio study of radical reactions: Cyclization pathways for the butylbenzene radical (II) [J].

Van Speybroeck, V ;

Borremans, Y ;

Van Neck, D ;

Waroquier, M ;

Wauters, S ;

Saeys, M ;

Marin, GB .

JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (32) :7713-7723

[27] Ab initio study of radical addition reactions: Addition of a primary ethylbenzene radical to ethene (I) [J].

Van Speybroeck, V ;

Van Neck, D ;

Waroquier, M ;

Wauters, S ;

Saeys, M ;

Marin, GB .

JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (46) :10939-10950

[28] Ab initio study of radical reactions: Role of coupled internal rotations on the reaction kinetics (III) [J].

Van Speybroeck, V ;

Van Neck, D ;

Waroquier, M .

JOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (38) :8945-8950

[29]

Vansteenkiste P., 2003, J PHYS CHEM A, V107, P3139

[30]

WAAGE EV, 1971, INT J CHEM KINET, V3, P105

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