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Ab-initio calculations of the covalent-ionic curve crossing in LiF

✍ Scribed by B.J. Botter; J.A. Kooter; J.J.C. Mulder

Book ID
103012704
Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
217 KB
Volume
33
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab initio calculations were performed for the first two 'C+ states of LiF usL~g an ST0 bask. By means of a suitable combination of orbitnls of the SCF solutiors for the two configurations, a Cl calculation could be set up, that simulates a 2 X2 nozartl~o~or~al C1 foe the two configurations.

In this way H 12 was calculated which can be used in Landau-Zener or '

. Volume 33, number.3 -.

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✍ J.H. Van Lenthe; R.J. Vos; J.G.C.M. Van Duijneveldt-Van De Rijdt; F.B. Van Duijn πŸ“‚ Article πŸ“… 1988 πŸ› Elsevier Science 🌐 English βš– 360 KB

The ability of ab initio quantum-chemical methods to produce very accurate potential energy curves for van der Waals molecules is demonstrated through the calculation of the helium dimer interaction energy for a variety of internuclear distances around the van der Waals minimum (R= 5.6 bohr). At the