Application of effective hamiltonian theory to the method of diatomics-in-molecules
- 1 January 1988
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 63 (1) , 27-31
- https://doi.org/10.1080/00268978800100031
Abstract
It is shown how effective hamiltonian theory can be applied to the method of diatomics-in-molecules (DIM) at two different levels: (1) in the construction of the input diatomic fragment matrices, especially when a block-diagonal matrix is required, and (2) in the definition of diabatic states for the polyatomic system. The former application is a special case of the previous procedure used in DIM and can be applied whenever intruder states are not important.Keywords
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