The useful perturbation expressions for wave functions and energies that are needed in perturbational molecular orbital (PMO) theory are rederived and generalized in two aspects: First, degenerate systems now can be treated in a systematic manner, as in the case of nondegenerate systems. Second, the new expressions can cope with complex wave functions. Two examples of applications to degenerate systems are given to show the qualitative and quantitative utility of the new expressions.
|Number of pages||13|
|Journal||International Journal of Quantum Chemistry|
|Publication status||Published - Mar 5 2000|
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry