Theoretical investigation of isotope effects: The any-particle molecular orbital code

To study the hydrogen isotope effects in a series of diatomic molecules and water dimers we have created the any particle molecular orbital computer package (APMO). The current version of the APMO code is an implementation of the nuclear orbital and molecular orbital approaches (NMO) at the Hartree‐...

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Veröffentlicht in:	International journal of quantum chemistry 2008, Vol.108 (10), p.1742-1749
Hauptverfasser:	González, Sergio A., Aguirre, Néstor F., Reyes, Andrés
Format:	Artikel
Sprache:	eng
Schlagworte:	any particle molecular orbital born-oppenheimer approximation hydrogen bond nuclear orbital and molecular orbital primary and secondary isotope effects
Online-Zugang:	Volltext
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