A theoretical investigation of cyclohexanone reduction
β Scribed by Jean Royer
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- French
- Weight
- 183 KB
- Volume
- 19
- Category
- Article
- ISSN
- 0040-4039
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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+