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Ab initio MRD CI study of the FHBr− ion

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

Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
357 KB
Volume
164
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 estimated full-C1 calculations, respectively. The calculated (full-C1 estimate) hydrogen bond energy (73.6 kJ mol-I) of FHBr-is in good agreement with the corresponding experimental value (71.1 kJ mol-').

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