BOND ORDER OF C2 AND N2

被引：12

作者：

JUG, K

BUSSIAN, BM

机构：

[1] Theoretische Chemie, Universität Hannover, Hannover, D-3000

来源：

THEORETICA CHIMICA ACTA | 1979年 / 52卷 / 04期

关键词：

Bond order of C[!sub]2[!/sub] and N[!sub]2[!/sub;

D O I：

10.1007/BF00549093

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 commonly adopted bond order values of C2 and N2 are critically investigated with a new bond order concept. Ab initio calculations with extended basis sets suggest that C2 can be described by a double to triple bond closer to acetylene than to ethylene and N2 by a triple bond. The basis set dependence is discussed. Also a relation between the number of basis functions, MO's and non-vanishing eigenvalues of the bond order parts of the density matrix is presented. © 1979 Springer-Verlag.

引用

页码：341 / 344

页数：4

共 7 条

[1]

AHLRICHS R, COMMUNICATION

[2]

Coulson C.A., 1952, VALENCE

[3] COMPARATIVE STUDIES ON A MAXIMUM BOND ORDER PRINCIPLE [J].