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Generalized valence bond wavefunctions for the low lying states of methylene

✍ Scribed by P.J. Hay; W.J. Hunt; W.A. Goddard III

Publisher: Elsevier Science
Year: 1972
Tongue: English
Weight: 686 KB
Volume: 13
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(72)80035-6

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✦ Synopsis

Generalized valence bond (GVB) calculations are reported for the 3BI, 'Al, and 'El states of the CH2 molecule. The GVB method is discussed and compared with other multi<onfiguration and separated pati methods. The lowest singlet state ('A') is found to lie O-517 eV about tbc lowest triplet state (3Bl) and the 'BI-'A, separation is found to be 1.40 eV.

I. Method

In ihe GVB approach [ 1] we replace the orbitals q+ which are doubly occupied in the Hartree-Fock

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