Electronic structure of SiH2, PH2, and their positive and negative ions
โ Scribed by John R. Ball; Colin Thomson
- Publisher
- John Wiley and Sons
- Year
- 1978
- Tongue
- English
- Weight
- 744 KB
- Volume
- 14
- Category
- Article
- ISSN
- 0020-7608
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โฆ Synopsis
Abstract
Ab initio LCAOโMOโSCF calculations on SiH~2~ and PH~2~ and their positive and negative ions are reported, using a variety of Gaussian basis sets. The charge distribution, bonding, and molecular properties of these ions are compared with the available experimental data.
๐ SIMILAR VOLUMES
Electronic structure calculations of FO and its anion have been performed at rhe QClSD(T) level of ab initio theory using 6-3 l+ G\* and extended Gaussian basis sets. The adiabatic electron affinity of FO is calculated to be 2.08 i 0.2 eV. The 'I+ anion, which is bound by 3 eV. dissociates to Ft O-r
A relativistic effective core potential (REP) has been generated for the uranium atom and used in selfconsistent-field calculations of the A states of UH, UF, and their ions. Energy curves were calculated at the base configuration level which ensures the dissociating atoms are described by Hartree-F