MULTICONFIGURATIONAL SCF AND CI CALCULATIONS ON CH2O2, AN INTERMEDIATE IN THE OZONOLYSIS OF ETHYLENE

被引：43

作者：

KARLSTROM, G

ENGSTROM, S

JONSSON, B

机构：

[1] STATE UNIV GRONINGEN,DEPT THEORET CHEM,GRONINGEN,NETHERLANDS

[2] STATE UNIV GRONINGEN,DEPT INORGAN CHEM,GRONINGEN,NETHERLANDS

[3] UNIV BERGEN,DEPT CHEM,N-5014 BERGEN,NORWAY

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 67卷 / 2-3期

关键词：

D O I：

10.1016/0009-2614(79)85174-X

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：

Multiconfigurational calculatons, in a double zeta basis set augmented with polarisation functions, have been performed on the CH2O2 molecule, a proposed intermediate in the ozonolysis of ethylene. Extensive geometry optimization has been carried out and several minima and transition states have been located in the CH2O2 energy surface. © 1979.

引用

页码：343 / 347

页数：5

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BENSON SW, 1968, THERMOCHEMICAL KINET, P173

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