The equivalent cores approximation: An ab initio study of nuclear relaxation energies and charge distributions
β Scribed by D.B. Adams
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 685 KB
- Volume
- 61
- Category
- Article
- ISSN
- 0368-2048
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Hartree-Fock 6-31G(d) structures for the neutral, positive ion, and negative ion bimolecular complexes of NH3 with the firstand second-row hydrides AH, (AH, = NH3,0Hz, FH, PH3, SH2, and ClH) have been determined. All of the stable neutral complexes except (NH3)2, the positive ion complexes with NH3
Energy pathways between the OR, P', Q q , and P-regions of the conformational energy surface of N-acetyl-Wmethylalanyl amide were obtained by SCF ab initio calculations on the 4-21G level, with gradient geometry optimization at each point. The calculations indicate that no barrier exists at this com