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Non-paired spatial orbitals wave functions for naphthalene

โœ Scribed by D.M. Hirst; P.H. Mackey

Publisher
Elsevier Science
Year
1969
Tongue
English
Weight
187 KB
Volume
3
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

The method of non-paired spatial orbitals is used to construct wave functions for the 5~~ electron system of naphthalene. It is shown that even without spin projection, the method gives very good results.

๐Ÿ“œ SIMILAR VOLUMES

Non-orthogonal orbitals in MCHF or confi
Non-orthogonal orbitals in MCHF or configuration interaction wave functions
โœ A. Hibbert; C. Froese Fischer; M.R. Godefroid ๐Ÿ“‚ Article ๐Ÿ“… 1988 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 651 KB

The method of calculating interaction matrix elements between multi-configurational wave functions, given by Fano (1965) for orthogonal orbitals, is extended to allow the use of non-orthogonal orbitals. We allow up to two subshells in each configuration function which contain spectator (non-interact