Ab Initio Calculation of Force Constants of Hydroxylamine
- 1 January 1980
- journal article
- Published by Oxford University Press (OUP) in Bulletin of the Chemical Society of Japan
- Vol. 53 (1) , 48-52
- https://doi.org/10.1246/bcsj.53.48
Abstract
Ab initio molecular orbital calculation has been applied to hydroxylamine molecule to reach a reliable set of force constants by the use of the 4-31G basis set. This approach was found to be an enlightening way to solve a problem of the so far undeterminable amino twisting frequency. For this, the value of 1250±100 cm−1 was estimated. A few comments are also given on the theoretical and experimental values of force constants.This publication has 14 references indexed in Scilit:
- A b i n i t i o computation of force constants. IV. The theoretical anharmonic force fields and vibrational frequencies of methylamine, methanol, and methanethiolThe Journal of Chemical Physics, 1977
- Infrared and Raman matrix isolation studies of methylamineChemical Physics, 1976
- Torsional bands of hydroxylamineJournal of Molecular Spectroscopy, 1974
- Force Constants in Methylamine-A Determination by the Use of 15N Isotope ShiftsThe Journal of Chemical Physics, 1972
- Microwave Spectrum of HydroxylamineJournal of the Physics Society Japan, 1972
- Raman Spectra of Gaseous CH3ND2, C2H5ND2, and n-C3H7ND2. The Raman and Infrared Spectra of Gaseous CH3NHDThe Journal of Chemical Physics, 1972
- Self-Consistent Molecular-Orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic OrbitalsThe Journal of Chemical Physics, 1969
- Ab initiocalculation of force constants and equilibrium geometries in polyatomic moleculesMolecular Physics, 1969
- Rotation-Vibration Spectra of Methyl Amine and Its Deuterium DerivativesThe Journal of Chemical Physics, 1957
- INFRARED SPECTRUM, MOLECULAR STRUCTURE, AND THERMODYNAMIC FUNCTIONS OF HYDROXYLAMINECanadian Journal of Chemistry, 1952