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The CO2 molecule is never linear
- Source :
- Journal of Molecular Structure. 1212:128087
- Publication Year :
- 2020
- Publisher :
- Elsevier BV, 2020.
-
Abstract
- We make an ab initio calculation of the bending distribution functions for low lying vibrational states of the CO2 molecule in its ground electronic state. These functions have their maximum values at a non-linear geometry, and the value zero at linearity, despite the fact that the potential surface has its minimum value at linearity. These functions are in accord with experimental distribution functions inferred by analysis of Coulomb Explosion Imaging experiments. Thus in a femto-second ‘snapshot’ of a room temperature ensemble of gas phase rotating-vibrating CO2 molecules, none would be linear. The same can be said for any triatomic molecule.
- Subjects :
- Surface (mathematics)
010405 organic chemistry
Chemistry
Triatomic molecule
Organic Chemistry
Coulomb explosion
Ab initio
Linearity
State (functional analysis)
010402 general chemistry
01 natural sciences
Molecular physics
0104 chemical sciences
Analytical Chemistry
Inorganic Chemistry
Crystallography
Distribution function
Molecule
Physics::Chemical Physics
Spectroscopy
Subjects
Details
- ISSN :
- 00222860
- Volume :
- 1212
- Database :
- OpenAIRE
- Journal :
- Journal of Molecular Structure
- Accession number :
- edsair.doi.dedup.....08a668e147f14a712a9879b95568e0ed
- Full Text :
- https://doi.org/10.1016/j.molstruc.2020.128087