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The 1A1 electronic excited states of H2CS: an ab initio MRD CI study

✍ Scribed by M. Hachey; F. Grein; R.P. Steer


Book ID
107734982
Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
437 KB
Volume
183
Category
Article
ISSN
0009-2614

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πŸ“œ SIMILAR VOLUMES


Ab initio MRD CI study of the FHBrβˆ’ ion
✍ A.B. Sannigrahi; S.D. Peyerimhoff πŸ“‚ Article πŸ“… 1989 πŸ› Elsevier Science 🌐 English βš– 357 KB

Ab initio MRD CI calculations using an extended basis set have been performed on the FHBr-ion in order to determine its electronic structure and hydrogen bond energy. The equilibirum F-H/H...Br distances are predicted to be 1.73913.344, 1.777/ 3.073 and I .786/3.064 bohr by the SCF, MRD CI and estim