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Kinetic-energy matrix elements for atomic Hylleraas-CI wave functions.
- Source :
- Journal of Chemical Physics; 2016, Vol. 144 Issue 20, p1-8, 8p
- Publication Year :
- 2016
-
Abstract
- Hylleraas-CI is a superposition-of-configurations method in which each configuration is constructed from a Slater-type orbital (STO) product to which is appended (linearly) at most one interelectron distance r<subscript>ij</subscript>. Computations of the kinetic energy for atoms by this method have been difficult due to the lack of formulas expressing these matrix elements for general angular momentum in terms of overlap and potential-energy integrals. It is shown here that a strategic application of angular-momentum theory, including the use of vector spherical harmonics, enables the reduction of all atomic kinetic-energy integrals to overlap and potential-energy matrix elements. The new formulas are validated by showing that they yield correct results for a large number of integrals published by other investigators. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 144
- Issue :
- 20
- Database :
- Complementary Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 115875770
- Full Text :
- https://doi.org/10.1063/1.4950957