HYPERVIRIAL THEOREMS APPLIED TO MOLECULAR QUANTUM MECHANICS
Technical Report
·
OSTI ID:4829159
Previous discussions of hypervirial theorems in wave mechanics were extended in three ways. A particular class operators, called compound hypervirial operators, was troduced, and the particular point transformations which may be said to generate, were studied. An example of these new operators is an electron-correlation hypervirial, which modifies a wave function when two electrons are near together, but exerts little influence when they are a long y apart. A study was made of possible wave functions for a diatomic molecule which satisfy the Hellmann-Feynman theorem and provide a means of deducing the shape of the potential energy curve, or its slope at a particular internuclear distance. (auth)
- Research Organization:
- Wisconsin. Univ., Madison. Theoretical Chemistry Lab.; Oxford Univ. Mathematical Inst.
- DOE Contract Number:
- AT(11-1)-298
- NSA Number:
- NSA-16-002627
- OSTI ID:
- 4829159
- Report Number(s):
- WIS-AEC-31
- Resource Relation:
- Other Information: Orig. Receipt Date: 31-DEC-62
- Country of Publication:
- United States
- Language:
- English
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