Large basis set gaussian orbital SCF-MO calculations including geometry optimization are reported for the hydrogen bonded complex oxirane...HF. R,(O... H) is predicted to be 181.2 pm, D,(O... H) is predicted to be 34.6 kJ mol-1 and the change in dipole moment on complex formation is predicted to be
Ab initio MO study for electron transfer matrix element in hydrogen-bonded system
✍ Scribed by Katsuhisa Ohta; Megumi Okino
- Book ID
- 114143022
- Publisher
- Elsevier Science
- Year
- 1998
- Tongue
- English
- Weight
- 142 KB
- Volume
- 434
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
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