Expansion variables for general quartic force fields of triatomic molecules
- 1 July 1974
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 61 (1) , 369-374
- https://doi.org/10.1063/1.1681645
Abstract
A framework for general quartic force fields of polyatomic molecules, employing expansion coordinates of the form ρ=(r − re)/r, is developed. The new approach is shown to be superior in terms of both rate and region of convergence to traditional expansions, and a procedure for obtaining the necessary coefficients is outlined. Results are presented for CO2, CS2, HCN, and N2O, and the chemical utility of the new force fields is assessed.Keywords
This publication has 25 references indexed in Scilit:
- The 4ν2 + ν3 band and the general quartic force field of CS2Spectrochimica Acta Part A: Molecular Spectroscopy, 1973
- Force Fields in Polyatomic MoleculesAnnual Review of Physical Chemistry, 1972
- Parr-Brown Anharmonic Potential Function Applied to CO2, CS2, OCS, HCN, ClCN, and N2OThe Journal of Chemical Physics, 1972
- Simplification of the General Quartic Force Field of Linear Triatomic MoleculesThe Journal of Chemical Physics, 1971
- Vibrational Potential Functions for CO2, OCS, HCN, and N2OThe Journal of Chemical Physics, 1971
- Vibrational SpectroscopyAnnual Review of Physical Chemistry, 1970
- Vibrational SpectroscopyAnnual Review of Physical Chemistry, 1969
- Power-Series Expansions of Vibrational Potentials. IV. Radii of ConvergenceThe Journal of Chemical Physics, 1968
- Toward Understanding Vibrations of Polyatomic MoleculesThe Journal of Chemical Physics, 1968
- Least-Squares Adjustment of Anharmonic Potential Constants: Application to 12CO2 and 13CO2The Journal of Chemical Physics, 1965