𝔖 Bobbio Scriptorium
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Ab initio MRD-CI study of the FHI− ion

✍ Scribed by A.B. Sannigrahi; M. Peric

Book ID
113257057
Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
455 KB
Volume
209
Category
Article
ISSN
0166-1280

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📜 SIMILAR VOLUMES

Ab initio MRD CI study of the FHBr− ion
Ab initio MRD CI study of the FHBr− ion
✍ A.B. Sannigrahi; S.D. Peyerimhoff 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 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

Ab initio SCF and MRD CI studies of the
Ab initio SCF and MRD CI studies of the FHCl− ion
✍ Abani B. Sannigrahi; Sigrid D. Peyerimhoff 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 398 KB

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