Studies on bond dissociation in CH4, NH3, and H2O by the multiconfiguration self-consistent-field method

The lowest potential curve for the dissociation of an X–H bond of an XHm molecule is calculated for CH4, NH3, and H2O by the multiconfiguration self-consistent-field (MCSCF) method. The calculated well depth of the potential curve (in atomic units) obtained from the two configuration wavefunction co...

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Bibliographic Details
Published in:The Journal of chemical physics 1977-04, Vol.66 (7), p.2883-2886
Main Authors: Ishida, Kazuhiro, Kondo, Kunihiro, Yonezawa, Teijiro
Format: Article
Language:English
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Summary:The lowest potential curve for the dissociation of an X–H bond of an XHm molecule is calculated for CH4, NH3, and H2O by the multiconfiguration self-consistent-field (MCSCF) method. The calculated well depth of the potential curve (in atomic units) obtained from the two configuration wavefunction constructed with MCSCF localized orbitals is 0.1707 for CH4 (0.1656 for NH3 and 0.1589 for H2O). The value is in good agreement with the experimental value of 0.1619 (0.1610 for NH3 and 0.1879 for H2O). This allows us to conclude that the potential curve of the dissociation process of any local bond in a polyatomic molecule may be satisfactorily reproduced by the use of the two configuration wavefunction constructed with MCSCF localized orbitals. This wavefunction gives very good asymptotic behavior at a dissociation limit.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.434357