Molecular interactions of TATB clusters

被引：44

作者：

Roszak, S

Gee, RH

Balasubramanian, K ^{[1
]}

Fried, LE

机构：

[1] Lawrence Livermore Natl Lab, Chem & Mat Sci Directorate, Livermore, CA 94550 USA

[2] Wroclaw Univ Technol, Inst Phys & Theoret Chem, PL-50370 Wroclaw, Poland

[3] Univ Calif Davis, Dept Appl Sci, Livermore, CA 94550 USA

[4] Univ Calif Berkeley, Lawrence Berkeley Lab, Glenn T Seaborg Ctr, Berkeley, CA 94720 USA

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 374卷 / 3-4期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(03)00727-9

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：

Electronic structure calculations of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) clusters are presented, The calculated gas phase structures of TATB are close to the experimental crystal structures. Two isomers of the TATB dimer axe considered. One resembles the structures found experimentally for the A-B sheet of the molecular crystal. The other, a stacked ring ('C') configuration, yields an eclipsed structure, while the crystal data suggest two rings displaced relative to each other. Electron correlation effects are of greater importance for the stacked C-dimer than the planar A-B-dimer. Furthermore, many-body contributions to the total interaction energy are found to be of limited importance. (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：286 / 296

页数：11

共 33 条

[1] BALANCING STERIC AND ELECTRONIC FACTORS IN PUSH-PULL BENZENES - AN AB-INITIO STUDY ON THE MOLECULAR-STRUCTURE OF 1,3,5-TRIAMINO-2,4,6-TRINITROBENZENE AND RELATED-COMPOUNDS [J].