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Configuration selection in the MC SCF method. The van der Waals X2Σ+ state of LiHe

✍ Scribed by Katherine Valenta Darvesh; Friedrich Grein

Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
508 KB
Volume
147
Category
Article
ISSN
0009-2614

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✦ Synopsis

Configuration selection methods for multiconfiguration (MC) SCF wavefunctions have been applied to the van der Waals X 'Z+ ground state of LiHe. The configuration selection was restricted to "dispersion" configurations, corresponding to simultaneous single excitations out of each atom. Energy lowering or CI coefficient selection led to similar results. An MC SCF wavefunction consisting of thirteen configurations gave for the van der Waals minimum of LiHe R, = 12.70 bohr ( II.721 12.04) and a well depth t=2.98 phartree (2.70/3.69), with two sets offits to experimental data in parentheses.

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