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Calculation of conformationally weighted dipole moments useful in ion-molecule collision rate estimates

Garden, Anna L. and Paulot, Fabien and Crounse, John D. and Maxwell-Cameron, Isobel J. and Wennberg, Paul O. and Kjaergaard, Henrik G. (2009) Calculation of conformationally weighted dipole moments useful in ion-molecule collision rate estimates. Chemical Physics Letters, 474 (1-3). pp. 45-50. ISSN 0009-2614. https://resolver.caltech.edu/CaltechAUTHORS:20090728-101042593

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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.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1016/j.cplett.2009.04.038DOIArticle
ORCID:
AuthorORCID
Paulot, Fabien0000-0001-7534-4922
Crounse, John D.0000-0001-5443-729X
Wennberg, Paul O.0000-0002-6126-3854
Kjaergaard, Henrik G.0000-0002-7275-8297
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.
Funders:
Funding AgencyGrant Number
Royal Society of New ZealandUNSPECIFIED
NSFATM-0432377
NSFATM-0340832
NASANNG06GB32B
University of OtagoUNSPECIFIED
Issue or Number:1-3
Record Number:CaltechAUTHORS:20090728-101042593
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20090728-101042593
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:14696
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:07 Aug 2009 22:19
Last Modified:09 Mar 2020 13:19

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