Integrated quantum mechanical approaches for extended π systems:: Multicentered QM/QM studies of the cyanogen and diacetylene trimers

被引：38

作者：

Hopkins, BW ^{[1
]}

Tschumper, GS ^{[1
]}

机构：

[1] Univ Mississippi, Dept Chem & Biochem, University, MS 38677 USA

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 407卷 / 4-6期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/j.cplett.2005.03.115

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 multicentered integrated quantum mechanical (MC QM/QM) scheme that can accurately treat extended it systems is presented. The trimers of cyanogen (N C-C N) and diacetylene (H-C C-C C-H) are studied in seven geometries. MC QM/QM calculations reproduce CCSD(T) binding energies within 0.04 kcal mol(-1). In contrast, MP2 substantially overestimates these interaction energies. An MC QM/QM version of the substituent value test is introduced, and the error in MC QM/QM results is discussed in this context. The results for these systems suggest that MC QM/QM may be a powerful tool in the study of extended 71 systems and other weakly bound clusters. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：362 / 367

页数：6