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Calculation of one-electron properties from SCF Xα SW functions for H2O

Authors :
Susan Beatty Woodruff
Max Wolfsberg
Source :
Chemical Physics Letters. 56:125-129
Publication Year :
1978
Publisher :
Elsevier BV, 1978.

Abstract

One-electron properties calculated from SCF Xα SW/MT and near-HF functions for water are compared. A regional orbital analysis is used to assess the differences between the functions.

Subjects

Subjects :
Chemistry
Computational chemistry
General Physics and Astronomy
Electron
Physical and Theoretical Chemistry
Molecular physics
Orbital analysis

Details

ISSN :
00092614
Volume :
56
Database :
OpenAIRE
Journal :
Chemical Physics Letters
Accession number :
edsair.doi...........c917640184ad505bddc06735daecc643
Full Text :
https://doi.org/10.1016/0009-2614(78)80202-4
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