Numerical solutions of the orbital equations for diatomic molecules
作者:
John C. Morrison,
Timothy Wolf,
Bernard Bialecki,
Graeme Fairweather,
Lee Larson,
期刊:
Molecular Physics
(Taylor Available online 2000)
卷期:
Volume 98,
issue 16
页码: 1175-1184
ISSN:0026-8976
年代: 2000
DOI:10.1080/00268970050080537
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
A basis of Hermite splines is used in conjunction with the collocation method to solve the orbital equations for diatomic molecules. Accurate solutions of the Hartree-Fock equations are obtained using iterative methods over most regions of space, while solving the equations by Gaussian elimination near the nuclear centres. In order to improve the speed and accuracy of our iterative scheme, a new self-adjoint form of the Hartree-Fock equation is derived. Using this new equation, our iterative subroutines solve the Hartree-Fock equations to one part in 106. The Gaussian elimination routines are accurate to better than one part in 108.
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