MOLECULES-IN-MOLECULES CALCULATIONS ON SOME CONJUGATED CARBONYL COMPOUNDS

被引：17

作者：

EDWARDS, TG

GRINTER, R

机构：

[1] Department of Chemical Physics, University of Surrey, London, S. W. 11

[2] Department of Chemistry, The University

来源：

THEORETICA CHIMICA ACTA | 1968年 / 12卷 / 05期

关键词：

D O I：

10.1007/BF00525916

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 π →1π* and n→1,3π* transitions of some suitable conjugated carbonyl compounds have been investigated by the molecules-in-molecules method. The results are compared with experiment and previously obtained P-method results. The results for the π→1π* transitions agree well with experiment, but several unexplained features arise in the results for the n→1,3π* transitions. In particular, doubts are cast on the assignment of the glyoxal band at approximately 4.5 eV. © 1968 Springer-Verlag.

引用

页码：387 / &

共 35 条

[1] VIBRATIONAL ANALYSIS OF THE LOW-FREQUENCY ABSORPTION SYSTEM OF GLYOXAL AS A 1AG-1AU TRANSITION [J].