E Matrix' for the Loewdin alpha function, expanded in a Taylor series: an analytic treatment of molecular charge density near the origin
Technical Report
·
OSTI ID:6989999
A displaced STO can be expanded in spherical harmonics with the coefficient function or Loewdin or functions characterized by a C matrix. These or functions themselves may be expanded in a Taylor series that is characterized by its own E Matrix. This expansion is necessary for the representation of the or function by a power series and for its evaluation about the origin. As an application, the power series for the molecular charge density in the vicinity of the center of a model diatomic molecule. The analytic approach is general and yields excellent results.
- Research Organization:
- Florida State Univ., Tallahassee (USA). Dept. of Physics
- OSTI ID:
- 6989999
- Report Number(s):
- AD-A-191816/8/XAB
- Resource Relation:
- Other Information: Pub. in International Jnl. of Quantum Chemistry: Quantum Symposium 21, 693-698(1987)
- Country of Publication:
- United States
- Language:
- English
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OSTI ID:6989999