Ab initiocalculation of force constants and equilibrium geometries
- 1 January 1971
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 21 (2) , 329-339
- https://doi.org/10.1080/00268977100101451
Abstract
Force constants of the molecules HF, NH3, CH4 and BH4 - have been calculated ab initio by the force method with a 73/3 + 1 gaussian lobe basis set. The results, including a former calculation on H2O, agree well with experiment: the average relative error is 12 per cent for the diagonal force constants and the average absolute error is 0·06 mdyn/Å for the off-diagonal ones. The trends are also correctly reproduced. It is concluded that ab initio calculations of this accuracy can help to solve a number of spectroscopic problems. Force constants of BH4 - have been determined from a combination of spectroscopic and ab initio information. Geometries have been obtained with little computing work and show good agreement with experiment.Keywords
This publication has 23 references indexed in Scilit:
- Ab initiocalculation of force constants and equilibrium geometries in polyatomic moleculesMolecular Physics, 1969
- SCF Wavefunctions for the NH3 Molecule. Potential-Energy Surface and Vibrational Force ConstantsThe Journal of Chemical Physics, 1968
- One-Center Perturbation Approach to Molecular Electronic Energies. IV. Ten-Electron Molecules of Type MHkThe Journal of Chemical Physics, 1968
- Gaussian Basis SCF Calculations for OH−, H2O, NH3, and CH4The Journal of Chemical Physics, 1967
- Wellenmechanische Absolutrechnungen an Molekülen und Atomsystemen mit der SCF-MO-LC(LCGO) Methode. VI. Das Methan (CH4)International Journal of Quantum Chemistry, 1967
- Accurate force constants from heavy isotopic substitution—I. 12CF4 and 13CF4Spectrochimica Acta, 1966
- Anharmonicity correction and potential constants: BH 4 − isotopic ionsCzechoslovak Journal of Physics, 1964
- The calculation of force constants and normal coordinates—IV XH4 and XH3 moleculesSpectrochimica Acta, 1964
- Simple one-centre calculation of breathing force constants and equilibrium internuclear distances for NH3, H2O and HFMolecular Physics, 1963
- Electronic Calculation on NH3. Harmonic Force Constants, Infrared and Ultraviolet SpectraThe Journal of Chemical Physics, 1962