Ab Initio calculation of the vibrational and electronic properties of carbon dioxide
- 15 September 1973
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 59 (6), 3003-3007
- https://doi.org/10.1063/1.1680435
Abstract
An ab initio LCAO‐MO‐SCF calculation is carried out on CO2 in order to obtain the vibrational spectrum, intensities, and electronic properties of the molecule. The results are presented and discussed, and comparisons are made with experiment where possible.Keywords
This publication has 15 references indexed in Scilit:
- Simple Potential Energy Function for CO2The Journal of Chemical Physics, 1972
- Simplification of the General Quartic Force Field of Linear Triatomic MoleculesThe Journal of Chemical Physics, 1971
- Anharmonic Stretch–Stretch Interaction Force Constants of Triatomic MoleculesThe Journal of Chemical Physics, 1969
- Toward Understanding Vibrations of Polyatomic MoleculesThe Journal of Chemical Physics, 1968
- Quadrupole moments of some simple moleculesJournal of the American Chemical Society, 1968
- Continuous-Wave Laser Action on Vibrational-Rotational Transitions of CPhysical Review B, 1964
- Selective Excitation Through Vibrational Energy Transfer and Optical Maser Action in-CPhysical Review Letters, 1964
- Absolute infrared intensifies of CS2 fundamentals in gas and liquid phases. An interpretation of the bond moments of CO2 and CS2Spectrochimica Acta, 1964
- Interpretation of COptical Maser ExperimentsPhysical Review Letters, 1964
- Verfahren zur programmgesteuerten Berechnung der Eigenwerte eindimensionaler Molekel‐ModelleHelvetica Chimica Acta, 1959