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Structure, stability and vibrational spectrum of the fluoroformate anion: ab initio study and comparison with the formate anion

✍ Scribed by Minh Tho Nguyen


Book ID
119116384
Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
328 KB
Volume
133
Category
Article
ISSN
0166-1280

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An ab initio study of the structure and
✍ Joseph S. Francisco πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 419 KB

We report the results of an ab initio study of CI-. HOCI complexes. Structures and harmonic vibrational frequencies are determined using second-order Moller-Plesset perturbation theory and coupled-cluster methods. Two conformer S are found to be stable minima for the CI--HOCI complex. The minimum en