The carbon dioxide dimer
- 10 February 1991
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 72 (2) , 433-439
- https://doi.org/10.1080/00268979100100341
Abstract
Ab initio calculations with a large basis set (5s 4p 2d), including correlation by second-order Møller-Plesset perburbation theory (MP2), are performed for the dimer of carbon dioxide. The energies, structures and IR frequencies are all calculated at this level. It is found that the T-shaped conformation is a transition state between two slipped parallel dimers of such low energy that even at relatively low temperatures a planar geared motion is possible. (Similar behaviour has been found previously for the acetylene dimer.) The experimental data available are in excellent agreement with our results.Keywords
This publication has 12 references indexed in Scilit:
- High-resolution infrared spectroscopy of weakly bound molecular complexesChemical Reviews, 1988
- Structure and vibrational dynamics of the CO2 dimer from the sub-Doppler infrared spectrum of the 2.7 μm Fermi diadThe Journal of Chemical Physics, 1988
- Pulsed molecular beam infrared absorption spectroscopy of CO2 dimerChemical Physics Letters, 1987
- Ab initio study of the carbon dioxide dimer and the carbon dioxide ion complexes [(CO2)2+ and (CO2)3+]The Journal of Physical Chemistry, 1987
- The structure of the carbon dioxide dimer from near infrared spectroscopyThe Journal of Chemical Physics, 1987
- On the high accuracy of mp2-optimised geometmes and harmonic frequencies with large basis setsChemical Physics Letters, 1987
- Stability and structure of cluster ions in the gas phase: Carbon dioxide with Cl−, H3O+, HCO+2, and HCO+The Journal of Chemical Physics, 1986
- Molecular structures of gas-phase polyatomic molecules determined by spectroscopic methodsJournal of Physical and Chemical Reference Data, 1979
- The structure of the carbon dioxide dimerChemical Physics Letters, 1977
- The observation of double molecules in gasesProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1966