Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767

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Nuclear Orbital Energy in Nuclear Orbital plus Molecular Orbital Method and Proton Binding Energy Calculation
Yasuhiro IKABATAHiromi NAKAI
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JOURNAL FREE ACCESS FULL-TEXT HTML Advance online publication

Article ID: 2016-0011

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Abstract

The nuclear orbital plus molecular orbital (NOMO) method is a quantum chemical theory introducing the concept of orbital into nuclei. The nuclear orbital energy, obtained as a solution of the Hartree-Fock equation for the NOMO method, has not been noticed in comparison with total energy and nuclear orbital itself. In this paper, physical meaning and application of nuclear orbital energy for the NOMO method are discussed. In particular, proton binding energy calculations, based on the recently developed proton propagator method, are mentioned, including examples of calculations.

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© 2016 Society of Computer Chemistry, Japan
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