The ion-molecule complex (COS): is predicted to be bound by a 2o3e bond between two sulfur atoms. The lowest energy structure has C1 symmetry with a S-S distance of 2.866 A at the UHF/6-31G\* level. The calculated binding energy at the [PMP4/ 6-31 +G\*] +ZPC level (19.9 kcal/mol) is in good agreemen
β¦ LIBER β¦
An ab initio study of O2and CO2transport by perfluorocarbons
β Scribed by Paul Ruelle; Camille Sandorfy
- Book ID
- 104814882
- Publisher
- Springer
- Year
- 1982
- Tongue
- English
- Weight
- 405 KB
- Volume
- 61
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Ab initio study of the (COS)+2 complex
β
Michael L. McKee
π
Article
π
1991
π
Elsevier Science
π
English
β 351 KB
An ab initio study of the CO2β¦C2H2 binar
β
Wagner B. De Almeida
π
Article
π
1990
π
Elsevier Science
π
English
β 862 KB
An ab initio molecular orbital study of
β
John Peslak Jr.
π
Article
π
1972
π
Elsevier Science
π
English
β 338 KB
An ab initio study of the electron affin
β
Remedios GonzΓ‘lez-Luque; Manuela MerchΓ‘n; Markus P. FΓΌlscher; BjΓΆrn O. Roos
π
Article
π
1993
π
Elsevier Science
π
English
β 902 KB
Coupled pair functional, multiconfigurational second-order perturbation theory, and multireference CI methods have been applied in a calculation of the electron affinity of the oxygen molecule. The convergence of the theoretical result has been checked with respect to a systematic expansion of the o
An AB initio study of the electronic str
β
Nelson H.F. Beebe; John R. Sabin
π
Article
π
1974
π
Elsevier Science
π
English
β 492 KB
An ab initio LCGO MO SCF calculation using the Roothaan open-shell procedure was carried out on C202. The electronic structure and stability of the molecule is discussed.
Comparative periodic and cluster ab init
β
Thomas Bredow; Gianfranco Pacchioni
π
Article
π
1997
π
Elsevier Science
π
English
β 1000 KB