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
Ab initio MO calculation of force constants and dipole derivatives for formamide
β Scribed by Yoko Sugawara; Yoshiaki Hamada; Akiko Y. Hirakawa; Masamichi Tsuboi; Shigeki Kato; Keiji Morokuma
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 467 KB
- Volume
- 50
- Category
- Article
- ISSN
- 0301-0104
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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
The anharmonic force and electric dipole fields of nitrogen trifluoride were obtained from ab initio computations using the second-order Moller-Plesset (MP2) level of theory for the harmonic part of the force field and dipole first derivatives and Hartree-Fock self-consistent field (HF-SCF) for high