Force constants of trans and cis N-methylformamide from Ab initio SCF MO calculations
β Scribed by Yoko Sugawara; Akiko Y. Hirakawa; Masamichi Tsuboi; Shigeki Kato; Keiji Morokuma
- Publisher
- Elsevier Science
- Year
- 1981
- Tongue
- English
- Weight
- 898 KB
- Volume
- 62
- Category
- Article
- ISSN
- 0301-0104
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π SIMILAR VOLUMES
Using a gaussian Lobe basis set nearly cquivalcnt to the double-zeta Sl;lter type orbital basis set, the principal force constants and rhe derivatives of the electric dipole moment are nIcuIated. The force constants are found to be in scltisktory agreement with csperimentol
Ab initio SCF h10 calculations (with the 4-31G basis set) have been carried out to determine the equilibrium Seometry, vibmtional frequencies, dipole-moment derivatives, and force constants for intermolecular modes of the formamide dimer and its d4 and d6 derivatives. The results are correlated with
Potential curves for the X 2~g, A 2~u, B 2 C: and C 2x; electronic states of BO2 were calculated at ab initio SCF RHF and confiiuration Interaction (CI) level. The results obtained are consistent with a linear molecular model for all states considered. The calculated structural parameters and transi