Effect of two-electron spin-orbit interactions on singlet-triplet transition probabilities†
作者:
JackL. Ginsburg,
Lionel Goodman,
期刊:
Molecular Physics
(Taylor Available online 1968)
卷期:
Volume 15,
issue 5
页码: 441-451
ISSN:0026-8976
年代: 1968
DOI:10.1080/00268976800101341
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
Previously reported calculations concerned with spin-orbit enhancement of molecularS-Ttransitions have utilized an approximate one-electron spin-orbit Hamiltonian. The approximations are carried over from atomic spin-orbit theory and are justified on the basis of physical reasoning strictly applicable only to diagonal matrix elements. In order to test critically these assumptions, a treatment of spin-orbit enhancement of the formaldehyde3A2↔1A1transition is given using the complete spin-orbit Hamiltonian. A one-electron approximation to the spin-orbit Hamiltonian is found to be conceptually valid. The one-electron approximation which most closely approximates the complete spin-orbit Hamiltonian is the bare nuclear field Hamiltonian. Calculations on the lowest triplet state of the azines yield similar results.
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