|
|||||
|
|
Ab initio MO calculation of force constants and dipole derivatives for the formamide dimer. An estimation of hydrogen-bond force constants |
|
| Authors: | Marek J Wjcik Akiko Y Hirakawa Masamichi Tsuboi |
| Institution: | Faculty of Pharmaceutical Sciences, University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113, Japan Institute for Molecular Science, Myodaiji, Okazaki 444, Japan a On leave from Faculty of Chemistry, Jagiellonian University, Cracow, Poland. |
| Abstract: | Ab initio SCF MO calculations (with the 4-31G basis set) have been carried out to determine the equilibrium geometry, vibrational 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 monomer calculations and experimental data for crystalline formamide. |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ | |