A cooperative mechanism as the main source of the marked structural differences between solid and gaseous HCN •••BF3

被引：18

作者：

Cabaleiro-Lago, EM ^{[1
]}

Rios, MA ^{[1
]}

机构：

[1] Univ Santiago de Compostela, Dept Phys Chem, E-15706 Santiago De Compostela, Spain

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 294卷 / 4-5期

关键词：

D O I：

10.1016/S0009-2614(98)00876-8

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 marked structural differences between the solid- and gas-phase structures of HCN ... BF3 are reproduced by ab initio calculations employing the D95 * * and 6-31 + + G * * basis sets. Specifically, the shortening in the B ... N distance and the distortion in the N ... B-F angle are reproduced to within 0.1 Angstrom and 4 degrees, respectively. The results suggest that a cooperative mechanism, where the nearest neighbour is deeply involved is responsible for the structural differences between the two states of HCN ... BF3. (C) 1998 Published by Elsevier Science B.V. All rights reserved.

引用

页码：272 / 276

页数：5

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