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Ab initio SCF and MRD CI studies of the FHCl− ion

✍ Scribed by Abani B. Sannigrahi; Sigrid D. Peyerimhoff

Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
398 KB
Volume
112
Category
Article
ISSN
0009-2614

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✦ Synopsis

The equilibrium geometry and hydrogen-bonding energy of the heterobiialide ion FHCl-have been calculated by ab initio SCF and hIRD CI methods using an A0 basis set of near Hartree-Fock quality. In the most stable (linear) conformation of this ion, the equilibrium F-Cl/F-H distances are predicted to be 5.657/1.754,5.453/L800 and 5_437/1.801 bohr by SCF, MRD CI and full CI (estimated) calculations respectively_ A second minimum, which is of extremely small depth and corresponds to the hydrogen atom near the chlorine atom, begins to appear in the potential surface at an F-Cl distance of about 6.0 bobr. The hydrogen-bonding energy of FHCI-lies in the range 18-Z kcal/mol.

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