Ground states of molecules: Part XLII. Vibrational frequencies of isotopically-substituted molecules calculated using MINDO/3 force constants |
| |
| Authors: | Michael J.S. Dewar Henry S. Rzepa |
| |
| Affiliation: | Department of Chemistry, The University of Texas at Austin, Austin, Texas 78712 U.S.A. |
| |
| Abstract: | The MINDO/3 method is used to calculate vibrational frequencies for ethylene, water and methylamine and their isotopic derivatives. The calculated 2H, 13C, 15N, and 18O vibrational shifts are in good agreement with the observed values, which suggests the method can be applied with confidence to the calculation of equilibrium and kinetic isotope effects in chemical reactions. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
