NEW STRUCTURE FOR THE MOST STABLE ISOMER OF THE BENZENE DIMER - A QUANTUM-CHEMICAL STUDY

被引：114

作者：

HOBZA, P ^{[1
]}

SELZLE, HL ^{[1
]}

SCHLAG, EW ^{[1
]}

机构：

[1] TECH UNIV MUNICH,INST PHYS & THEORET CHEM,W-8046 GARCHING,GERMANY

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1993年 / 97卷 / 16期

关键词：

D O I：

10.1021/j100118a002

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：

New and surprising ab initio calculations suggest that the potential curve between two benzene molecules is more complicated than hitherto assumed. In fact, the calculations propose two minima on the potential energy surface of the benzene dimer. The most stable one is found to be the parallel-displaced structure so that the T-shaped structure is now found to be at slightly higher energy. The intermolecular distance found for the T-shaped structure agrees nicely with that predicted from new experiments.

引用

页码：3937 / 3938

页数：2

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