Ab initio Calculation of the Electronic Structure and Equilibrium Geometry of Cortisol and Its Derivatives
β Scribed by I. V. Rogachevskii; M. L. MacKey; B. F. Shchegolev; B. V. Krylov
- Book ID
- 110337159
- Publisher
- Springer
- Year
- 2002
- Tongue
- English
- Weight
- 103 KB
- Volume
- 72
- Category
- Article
- ISSN
- 1070-3632
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π SIMILAR VOLUMES
## Abstract __Ab initio__ SCFβLCAOβMO calculations have been performed for TCNQ and its positive and negative ions in various electronic states. A basis set consisting of 412 primitive Gaussian type orbitals contracted to 180 was used in the investigation. The electron density distribution in TCNQ
## Abstract An __ab initio__ SCF calculation of 42 points of the energy hypersurface of the fluoronium ion is presented using a contracted F(5__s__/3p), H(2s) gaussian basis set. In its equilibrium structure a bond length of 1.812 a.u. and a HFH bond angle of 127.2Β° are predicted. The calculated vi