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.
| Original language | English |
|---|---|
| Pages (from-to) | 225-232 |
| Number of pages | 8 |
| Journal | Journal of Chemical Physics |
| Volume | 71 |
| Issue number | 1 |
| Publication status | Published - 1979 |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
On the valence bond diatomics-in-molecules method. I. A projection operator reformulation. / Faist, Michael B.; Muckerman, James.
In: Journal of Chemical Physics, Vol. 71, No. 1, 1979, p. 225-232.Research output: Contribution to journal › Article
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TY - JOUR
T1 - On the valence bond diatomics-in-molecules method. I. A projection operator reformulation
AU - Faist, Michael B.
AU - Muckerman, James
PY - 1979
Y1 - 1979
N2 - 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.
AB - 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.
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UR - http://www.scopus.com/inward/citedby.url?scp=0000296492&partnerID=8YFLogxK
M3 - Article
VL - 71
SP - 225
EP - 232
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 1
ER -