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Potential energy curves of fluorine, nitrogen and ethylene calculated by approximately projected unrestricted Hartree-Fock and Møller-Plesset perturbation methods

✍ Scribed by Y. Takahara; K. Yamaguchi; T. Fueno

Publisher: Elsevier Science
Year: 1989
Tongue: English
Weight: 522 KB
Volume: 157
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(89)87236-7

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✦ Synopsis

Potenttal energy curves of fluorine and mtrogen molecules and of ethylene have been calculated by the approximately projected unrestricted Hat-tree-Fock (APUHF) and Moper-Plesset nth-order perturbation ( APUMPn) methods. The correlation corrections for a symmetrically dissociating water molecule were also investigated. The APUMPn (n=2-4) method is found to bc suitable for qualitative estimation of the correlatron energies for relatively large molecules ofchemical interest.

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