Ab Initio Theoretical Study of the Interactions Between CFCl3and SO2
โ Scribed by Kai Sheng Diao; Fang Wang; Hai Jun Wang
- Publisher
- Springer
- Year
- 2009
- Tongue
- English
- Weight
- 273 KB
- Volume
- 84
- Category
- Article
- ISSN
- 0007-4861
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๐ SIMILAR VOLUMES
A new estimate of the anisotropic long-range potential energy surface for the interaction of He+ ( 1s 3) and HZ (X 'Zl) has been computed using extended atomic basis sets to construct three-configuration self-consistent-field (MCSCF) molecular orbitals for use in a multireference configuration inter
The study of the tryptophanแhistidine adducts, derived from the crystal ลฝ . structures available in the Brookhaven Protein Data Bank PDB , using as model systems ลฝ . w
The structure of the (SO2) 2 dimer involving one or two S-O bonds has been investigated by means of ab initio calculations at the PUMP4/6-31 + G\*//UMP2/6-31 + G\* level. Two minima with one S-O bond are found; their formation energies are in reasonable agreement with experimental data. Two bifurcat