Published May 25, 2009
| public
Journal Article
Calculation of conformationally weighted dipole moments useful in ion-molecule collision rate estimates
Abstract
We have calculated relative energies and dipole moments of the stable conformers of nitrous acid, ethanol, ethylene glycol and propanone nitrate using a range of ab initio methods and basis sets. We have used these to calculate conformationally weighted dipole moments that are useful in estimates of collision rates between molecules and ions. We find that the average error in the conformationally weighted dipole moments is less than 5% for CCSD(T) with the aug-cc-pVTZ basis set, less than 10% for B3LYP/6-31G(d) and less than 20% for B3LYP/6-31+G(d) and B3LYP/aug-cc-pVTZ.
Additional Information
© 2009 Elsevier. Received 10 March 2009. In final form 14 April 2009. Available online 18 April 2009. We would like to thank Joseph R. Lane and Mikkel Bo Hansen for helpful discussions. We thank Daryl L. Howard for his EG calculations. We acknowledge the Marsden Fund administered by the Royal Society of New Zealand, the US National Science Foundation (ATM-0432377 and ATM-0340832), NASA (NNG06GB32B) and the University of Otago for financial support.Additional details
- Eprint ID
- 14696
- Resolver ID
- CaltechAUTHORS:20090728-101042593
- Royal Society of New Zealand
- ATM-0432377
- NSF
- ATM-0340832
- NSF
- NNG06GB32B
- NASA
- University of Otago
- Created
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2009-08-07Created from EPrint's datestamp field
- Updated
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2021-11-08Created from EPrint's last_modified field
- Caltech groups
- Division of Geological and Planetary Sciences