Many-body effects in nonadiabatic molecular theory for simultaneous determination of nuclear and electronic wave functions: Ab initio NOMO/MBPT and CC methods

Hiromi Nakai; Keitaro Sodeyama

doi:10.1063/1.1528951

Many-body effects in nonadiabatic molecular theory for simultaneous determination of nuclear and electronic wave functions: Ab initio NOMO/MBPT and CC methods

Hiromi Nakai^*, Keitaro Sodeyama

^*Corresponding author for this work

School of Advanced Science and Engineering

Research output: Contribution to journal › Article › peer-review

90 Citations (Scopus)

Abstract

The ab initio nuclear orbital molecular orbital/many-body perturbation theory (NOMO/MBPTn), CCD, and BD methods to treat many-body effects in the non-BO molecular theory were developed. Thus, both algebraic and diagrammatic formulations were proposed. From the analysis of the numerical results by the NOMO/MBPT calculations, the electron-nucleus correlation was found to be more important than the nucleus-nucleus one.

Original language	English
Pages (from-to)	1119-1127
Number of pages	9
Journal	Journal of Chemical Physics
Volume	118
Issue number	3
DOIs	https://doi.org/10.1063/1.1528951
Publication status	Published - 2003 Jan 15

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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abstract = "The ab initio nuclear orbital molecular orbital/many-body perturbation theory (NOMO/MBPTn), CCD, and BD methods to treat many-body effects in the non-BO molecular theory were developed. Thus, both algebraic and diagrammatic formulations were proposed. From the analysis of the numerical results by the NOMO/MBPT calculations, the electron-nucleus correlation was found to be more important than the nucleus-nucleus one.",

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AB - The ab initio nuclear orbital molecular orbital/many-body perturbation theory (NOMO/MBPTn), CCD, and BD methods to treat many-body effects in the non-BO molecular theory were developed. Thus, both algebraic and diagrammatic formulations were proposed. From the analysis of the numerical results by the NOMO/MBPT calculations, the electron-nucleus correlation was found to be more important than the nucleus-nucleus one.

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Many-body effects in nonadiabatic molecular theory for simultaneous determination of nuclear and electronic wave functions: Ab initio NOMO/MBPT and CC methods

Abstract

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