The recursive generation method (RRGM) is used with large basis sets ( > 5000 states) to compute frequencies and relative intensities in the IR spectrum for HCN. Results are reported for the most intense lines below 12000 cm-' and comparisons are made with other theoretical and experimental results.
โฆ LIBER โฆ
A theoretical study of the reactive dimerization of HCN
โ Scribed by J.B. Moffat; K.F. Tang
- Publisher
- Elsevier Science
- Year
- 1976
- Tongue
- English
- Weight
- 786 KB
- Volume
- 58
- Category
- Article
- ISSN
- 0022-5193
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Theoretical study of the IR absorption s
โ
Jean-Philippe Brunet; Richard A. Friesner; Robert E. Wyatt; Claude Leforestier
๐
Article
๐
1988
๐
Elsevier Science
๐
English
โ 672 KB
Theoretical studies of magnetic shieldin
โ
John S. Tse
๐
Article
๐
1982
๐
Elsevier Science
๐
English
โ 554 KB
The microwave spectrum of HCN dimer
โ
Ronald D. Brown; Peter D. Godfrey; David A. Winkler
๐
Article
๐
1981
๐
Elsevier Science
๐
English
โ 219 KB
Reaction of the copper dimer with ethyle
โ
S. Roszak; K. Balasubramanian
๐
Article
๐
1994
๐
Elsevier Science
๐
English
โ 599 KB
A theoretical study of interaction of ethylene with Cuz is considered using SCF/CASSCF/MP2 methods. The calculated dissociation energy is in good agreement with available experimental data. Our studies reveal that the perpendicular approach of Cu2 is more favored than the parallel approach. The stro
Contribution to the Theoretical Study of
โ
Michel Sana; Georges Leroy
๐
Article
๐
2010
๐
Wiley (John Wiley & Sons)
โ 433 KB
๐ 1 views
Theoretical study of the litium dimer an
โ
Harry Partridge; Charles W. Bauschlicher Jr.; Per E.M. Siegbahn
๐
Article
๐
1983
๐
Elsevier Science
๐
English
โ 456 KB