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Use of contour integral method in molecular orbital theory

โœ Scribed by Jan Linderberg

Publisher
Elsevier Science
Year
1970
Tongue
English
Weight
214 KB
Volume
5
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

Caulsan's contour integration method has been implemented in matrix form. It is found to be effective for the calculation of the charge and bond order matrix and total energies. Orbital energies may alsobc dctcrmincd.

๐Ÿ“œ SIMILAR VOLUMES

The role of d-orbitals in predicting acc
The role of d-orbitals in predicting accurate geometries Using ab initio molecular orbital methods
โœ M.P.S. Collins; B.J. Duke ๐Ÿ“‚ Article ๐Ÿ“… 1976 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 321 KB

The crucial role of including d-orbital in predicting geometries of molecuies containing second row atoms in the usual ntom-centred LCAO MO ab initio method is critically discussed. Examples are taken from the lirerature and from calculations on H2S, MeSH and FSN\_employing a variety of basis sets.