TIE perfect pairing and molecular orbital methods are compared using minimum bzscs of Slater-type orbit& for the calculation of properties of HF and two states of HF+. A discussion is given of the calculations of bond lengths and of valence and core ionization potenhls. '\_ '.
Molecular orbital calculation of some vibrational properties of the complex between HCN and HF
β Scribed by L.A. Curtiss; J.A. Pople
- Publisher
- Elsevier Science
- Year
- 1973
- Tongue
- English
- Weight
- 879 KB
- Volume
- 48
- Category
- Article
- ISSN
- 0022-2852
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π SIMILAR VOLUMES
The relation between algebraic and traditional calculations of molecular vibrations is investigated. An explicit connection between interactions in configuration space and the corresponding algebraic interactions is established. Ab initio calculations for rovibrational spectra of molecular systems
A msterdarn, The ~et~~er~l~~s (213rir prrb!icution of ihe Vtru der Wads Fund) Received 8 May19i3 A semi-empirical unrestricted Hytree-Fock MO method has been developed for the purpose of calculating the Fermi contact term Ln trsnsition metal complexes. An application tu the systems CuCIiand hinCl:-,