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Ab initio calculations of the pi electron hamiltonian: singlet-triplet splittings

✍ Scribed by S. Iwata; Karl F. Freed

Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
398 KB
Volume
28
Category
Article
ISSN
0009-2614

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✦ Synopsis

SC& results of appror;imate ab initio calctilations oi the "correlai.ion~' contribution to the true parameters of the pi electron hamiltonian XC presented fok the ethylenk.moiccule. In particular. by using sum-of-the-pairs type generalized perturbation theory, it is shown that there is a large core " correlation" contribution to singlet-triplet :-splitthgs witI& pi election thecries that results from the ditference h the de=ee of ionicitv of the &configurational states.

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