Hermitian formulation of diatomics-in-molecules theory
- 11 August 1978
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 69 (4) , 1453-1455
- https://doi.org/10.1063/1.436769
Abstract
The Hermitian formulation of the diatomics-in-molecules (DIM) theory is capable of reproducing the results of the non-Hermitian DIM procedure developed by Tully and Truesdale [J. Chem. Phys. 65, 1002 (1976)]. This is shown for the collinear H3 and H1 systems for which the two methods are in excellent agreement. The conclusion of this work is that it is neither necessary nor desirable to invoke a non-Hermitian formulation of DIM.Keywords
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- On the Nonorthogonality ProblemPublished by Elsevier ,1970
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