A theoretical investigation of the pyrazole phototransposition
β Scribed by Connors, Robert E.; Pavlik, James W.; Burns, Douglas S.; Kurzweil, Edyth M.
- Book ID
- 125941480
- Publisher
- American Chemical Society
- Year
- 1991
- Tongue
- English
- Weight
- 757 KB
- Volume
- 56
- Category
- Article
- ISSN
- 0022-3263
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π SIMILAR VOLUMES
Large-scale CEPA-1 calculations have been carried out for linear C,, a molecule of substantial interest to combustion processes and astrochemistry. The equilibrium bond lengths are predicted to be 1.289 A (outer CC bond) and 1.283 A (inner CC bond), with an accuracy of 0.002 A. The calculated vj ba
Using a large basis set of 140 contracted GTOs and the SCF and CEPA methods, various spectroscopic properties were calculated for H&NH+, a cation ofconsiderable astrophysicai importance. The origin of the vi band (approximately the NH stretch), which is the most intense stretching vibration of H&NH+