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Ab initio MO calculation of force constants and dipole derivatives for formamide

✍ 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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πŸ“œ SIMILAR VOLUMES


Ab initio MO calculation of force consta
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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

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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