Hydrogen bonding: A molecular orbital treatment by the EHT and the CNDO/2 methods of methanol and of formic acid
β Scribed by A. S. N. Murthy; R. E. Davis; C. N. R. Rao
- Publisher
- Springer
- Year
- 1969
- Tongue
- English
- Weight
- 501 KB
- Volume
- 13
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
## Abstract Equilibrium geometries, force constants, barriers to linearity, charge distributions, dipole moments, and electron spin density of HOO, HOS, HSO, and HSS radicals are calculated by CNDO/2 and INDO methods using respectively the original and some recently introduced scheme of parametriza
## Abstract __Ab initio__ studies carried out at the MP2(full)/6β311+G(2df) and MP2(full)/augβccβpVTZβPP computational levels reveals that dinitrogen (N~2~) and cuprous halides (CuX, X = F, Cl, Br) form three types of systems with the sideβon and endβon coordination of N~2~: Nο£½Nο£ΏCuX (C~βv~), N~2~ο£ΏC