In this work, an implicit analytic energy function for an electron in a many-center system is derived. The formalism is based on the concept of LCAO in the direct space and the representation of wave functions in the ...In this work, an implicit analytic energy function for an electron in a many-center system is derived. The formalism is based on the concept of LCAO in the direct space and the representation of wave functions in the momentum space. In principle, any order of accuracy can be accomplished by iteration. The implicit analytic energy function is discussed thoroughly with a presentation concerning its potential application to molecular problems which are related to the variation of bond angles and lengths.展开更多
文摘In this work, an implicit analytic energy function for an electron in a many-center system is derived. The formalism is based on the concept of LCAO in the direct space and the representation of wave functions in the momentum space. In principle, any order of accuracy can be accomplished by iteration. The implicit analytic energy function is discussed thoroughly with a presentation concerning its potential application to molecular problems which are related to the variation of bond angles and lengths.
