Ab initio SCF LCAO hi0 calculations for the [ HzO.. Cl]complex have been performed. The energy of the linear hydrogen bond has been found to be.lower than the energy of the bifurcated one. The difference of the energies is about 3 kcai/mole. The calculated equilibrium distance between the oxygen and
โฆ LIBER โฆ
Ab initio SCF MO study on the force field of amides
โ Scribed by Yoko Sugawara; Akiko Y. Hirakawa; Masamichi Tsuboi; Shigeki Kato; Keiji Morokuma
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 854 KB
- Volume
- 115
- Category
- Article
- ISSN
- 0022-2852
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
AB initio SCF LCAO MO study of the HOHโฆC
โ
Lucjan Piela
๐
Article
๐
1973
๐
Elsevier Science
๐
English
โ 312 KB
The electronic structure of the CH2CCH r
โ
Alan Hinchliffe
๐
Article
๐
1977
๐
Elsevier Science
๐
English
โ 245 KB
An AB initio SCF LCAO MO study of the el
โ
B. Tinland
๐
Article
๐
1968
๐
Elsevier Science
๐
English
โ 157 KB
An AB initio SCF MO CI study of the n โ
โ
Kazuo Kitaura; Yoshihiro Osamura; Kichisuke Nishimoto
๐
Article
๐
1978
๐
Elsevier Science
๐
English
โ 443 KB
The electron mrrefation energies of both the ground and n -+ n\* excited states ofrne~y~e~~~e (CHaNH) are investi-@ted by means of ab initio SCF hf0 CI calculations. The n-r ZT\* sir&et and triptet state energies of methylenimine are obtained througb 3461-dimensional CL including the singly, doubly
An ab initio SCF-LCAO-MO study of the el
๐
Article
๐
1969
๐
Elsevier Science
๐
English
โ 213 KB
A conformational study of the h3o+ ion b
โ
M. Allavena; E. Le Clec'h
๐
Article
๐
1974
๐
Elsevier Science
๐
English
โ 455 KB