2 VERY DIFFERENT B ... N BOND DISTANCES - ELECTRONIC-STRUCTURE CALCULATIONS ON BF3 ... NCCN AND BF3 ... NCCH3

被引：42

作者：

JURGENS, R

ALMLOF, J

机构：

[1] Department of Chemistry, University of Minnesota, Minneapolis

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 176卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(91)90028-8

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 systems BF3...NCCN and BF3...NCCH3 have been studied at the MP2 level of theory and were found to have B-N distances of 2.60 and 2.17 angstrom. The experimental values are 2.64 and 1.64 angstrom, respectively. We attribute the surprisingly large difference between experiment and theory for BF3...NCCH3 to crystal packing effects.

引用

页码：263 / 265

页数：3

共 13 条

[1]

ALMLOF J, DISCO DIRECT SCF MP2

[2] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].