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Ab initio MRD-CI calculations of the ground state spectroscopic constants of HBr

✍ Scribed by A.B. Sannigrahi; S.D. Peyerimhoff


Book ID
119116959
Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
397 KB
Volume
181
Category
Article
ISSN
0166-1280

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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