SPHEROIDAL MULTIPOLAR EXPANSIONS FOR INTER-MOLECULAR ENERGY IN CRYSTAL THEORY - LATTICE ENERGY AND CELL DIMENSIONS OF THE ORTHORHOMBIC STRUCTURE OF BENZENE CRYSTAL

被引：4

作者：

AUBERTFRECON, M

机构：

[1] Laboratoire de Chimie Physique, Institut National des Sciences Appliquées de Lyon

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 62卷 / 02期

关键词：

D O I：

10.1016/0009-2614(79)80203-1

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 oblate spheroidal formalism for the interaction energy between two non-overlapping ellipsoidal charge distributions is applied to the determination of the lattice energy and cell dimensions of the orthorhombic structure of benzene crystal. The molecules are assimilated to quadrupolar oblate ellipsoids and the pair potential is assumed to be a sum of two terms: a Kihara core-potential extended to oblate ellipsoids and the spheroidal quadrupolar interaction. The value so obtained for the lattice energy is -51.3 kJ mole-1 at unit cell dimensions of 7.7, 8.1 and 7.4 A, while the observed heat of sublimation corrected for zero-point vibration is -52.3 kJ mole-1 and the experimental cell dimensions are 7.39, 9.42 and 6.81 A at 138 K. © 1979.

引用

页码：389 / 395

页数：7

共 14 条

[1] SPHEROIDAL MULTIPOLAR EXPANSIONS FOR INTER-MOLECULAR ENERGY IN CRYSTAL THEORY .2. LATTICE ENERGY OF ORTHORHOMBIC STRUCTURE OF ACETYLENE CRYSTAL [J].