Self‐Consistent Procedures for Generalized Valence Bond Wavefunctions. Applications H3, BH, H2O, C2H6, and O2
نویسندگان
چکیده
منابع مشابه
Self-Consistent Procedures for Generalized Valence Bond Wavefunctions. Applications
Methods of efficiently optimizing the orbitals of generalized valence bond (GVB) wavefunctions are discussed and applied to LiH, BH, H3, H,O, C6Hs, and o,. The strong orthogonality and perfect pairing restrictions are tested for the X 1::!:+ state of LiH, the X 1::!:+, a 3II, and A 1II states of BH, and the H2+ D;::::: H + HD exchange reaction. The orbitals of H,O and C2H6 naturally localize in...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 1972
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.1678308