DOI: 10.1063/1.438120. On the valence bond diatomics-in-molecules method. I. A projection operator reformulation

On the valence bond diatomics-in-molecules method. I. A projection operator reformulation

10.1063/1.438120

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A rederivation of the diatomics-in-molecules (DIM) method for obtaining potential energy surfaces is presented in terms of projections onto fragment diatomic and atomic subspaces. This approach renders the approximations inherent in the DIM method transparent. The method is considered from both ab initio and semiempirical viewpoints. Nonadiabatic and spin–orbit coupling in the fragments is discussed. Comparison with previous DIM formulations is made.

Bibliography

Faist, M. B., & Muckerman, J. T. (1979). On the valence bond diatomics-in-molecules method. I. A projection operator reformulation. The Journal of Chemical Physics, 71(1), 225â232.

Authors 2

Michael B. Faist (first)
James T. Muckerman (additional)

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Dates

Type	When
Created	22 years, 6 months ago (Feb. 27, 2003, 4:39 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 3:14 p.m.)
Indexed	4 months, 4 weeks ago (April 8, 2025, 4:03 a.m.)
Issued	46 years, 2 months ago (July 1, 1979)
Published	46 years, 2 months ago (July 1, 1979)
Published Print	46 years, 2 months ago (July 1, 1979)

Funders 0

None

BibTeX

@article{Faist_1979, title={On the valence bond diatomics-in-molecules method. I. A projection operator reformulation}, volume={71}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.438120}, DOI={10.1063/1.438120}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Faist, Michael B. and Muckerman, James T.}, year={1979}, month=jul, pages={225–232} }

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