✦ LIBER ✦
Perturbative formulation of dispersion contributions to interaction energy of van der Waals systems of ?closed-shell-open-shell? type
✍ Scribed by Luke?, Vladim�r; Laurinc, Viliam; Biskupi?, Stanislav
- Publisher
- John Wiley and Sons
- Year
- 1999
- Tongue
- English
- Weight
- 214 KB
- Volume
- 20
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
Restricted Hartree᎐Fock molecular orbitals have been used for the evaluation of dispersion contributions to the van der Waals interaction between closed-shell and open-shell systems represented by a simple Slater determinant. The dispersion energy has been computed for the ground state of He-H and He-O . The dispersion energy contributions obtained in larger 2 basis sets are comparable with multipole expansion data and with ab initio calculations reported in the literature.