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Diatomicshyphen;inhyphen;molecules potential energy surfaces. I. Firsthyphen;row triatomic hydrides

机译:Diatomicshyphen;inhyphen;molecules potential energy surfaces. I. Firsthyphen;row triatomic hydrides

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The diatomicshyphen;inhyphen;molecules formalism is presented in a way which explicitly accounts for the directional nature of chemical bonding. The method has been used in the simplest reasonable way to obtain ground and excited potential energy surfaces for the molecules BeH2, BH2, CH2, NH2, H2O, and FH2. The results are shown to compare well with experiment and with accurateab initiocalculations, thereby establishing that the range of applicability of the method can be extended to molecules containingpelectrons. The outlook for the method is discussed, with emphasis on the construction of potential energy surfaces adequate for the description of molecular collision processes.

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