Basis set extension effects on the He2 interaction energy components
β Scribed by W. A. Sokalski; S. Roszak
- Publisher
- John Wiley and Sons
- Year
- 1987
- Tongue
- English
- Weight
- 587 KB
- Volume
- 32
- Category
- Article
- ISSN
- 0020-7608
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π SIMILAR VOLUMES
Counterpoise-corrected SCF interaction energies have been efficiently partitioned into electrostatic, exchange and delocalization components using the dimer basis set. The basis set dependence of the exchange term in He,, (LiH), and Li+...H,O has been considerably reduced, matching exchange perturba
## Abstract The intermolecular interaction energies of the deprotonated hydrogenβbonded complexes F^β^(HF), F^β^(H~2~O), F^β^(NH~3~), Cl^β^(HF), SH^β^(HF), H~2~P^β^(HF), OH^β^(H~2~O), OH^β^(H~2~O)~2~, OH^β^(NH~3~), Cl^β^(H~2~O), SH^β^(H~2~O), H~2~P^β^(H~2~O), Cl^β^(NH~3~), SH^β^(NH~3~), H~2~P^β^(NH