The structure of the O₂-N₂O complex

Simple item page
dc.contributor.authorSalmon, Steven Rayen_NZ
dc.contributor.authorLane, Joseph R.en_NZ
dc.date.accessioned2015-11-02T23:41:59Z
dc.date.available2015-09-28en_NZ
dc.date.available2015-11-02T23:41:59Z
dc.date.issued2015-09-28en_NZ
dc.description.abstractWe have investigated the lowest energy structures and interaction energies of the oxygen nitrous oxide complex (O₂–N₂O) using explicitly correlated coupled cluster theory. We find that the intermolecular potential energy surface of O₂–N₂O is very flat, with two minima of comparable energy separated by a low energy first order saddle point. Our results are able to conclusively distinguish between the two sets of experimental geometric parameters for O₂–N₂O that were previously determined from rotationally resolved infrared spectra. The global minimum structure of O₂–N₂O is therefore found to be planar with a distorted slipped parallel structure. Finally, we show that the very flat potential energy surface of O₂–N₂O is problematic when evaluating vibrational frequencies with a numerical Hessian and that consideration should be given as to whether results might change if the step-size is varied.
dc.format.mimetypeapplication/pdf
dc.identifier.citationSalmon, S. R., & Lane, J. R. (2015). The structure of the O₂-N₂O complex. Journal of Chemical Physics, 143(12). http://doi.org/10.1063/1.4931629en
dc.identifier.doi10.1063/1.4931629en_NZ
dc.identifier.issn0021-9606en_NZ
dc.identifier.urihttps://hdl.handle.net/10289/9703
dc.language.isoen
dc.publisherAIP Publishingen_NZ
dc.relation.isPartOfJournal of Chemical Physicsen_NZ
dc.relation.urihttp://scitation.aip.org/content/aip/journal/jcp/143/12/10.1063/1.4931629en_NZ
dc.rightsThis article is published in the Journal of Chemical Physics. © 2015 AIP Publishing LLC.
dc.titleThe structure of the O₂-N₂O complexen_NZ
dc.typeJournal Article
pubs.begin-page124303en_NZ
pubs.elements-id130359
pubs.end-page124303en_NZ
pubs.issue12en_NZ
pubs.notesEvidence of peer review: http://publishing.aip.org/authors/why-publishen_NZ
pubs.organisational-group/Waikato
pubs.organisational-group/Waikato/FSEN
pubs.organisational-group/Waikato/FSEN/School of Science
pubs.volume143en_NZ
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
2015 salmon lane The Journal of Chemical Physics.pdf
Size:
1.55 MB
Format:
Adobe Portable Document Format
Description:
Published version
Thumbnail Image
Name: 2015 salmon lane The Journal of Chemical Physics.pdf
Size: 1.55 MB
Kind: Adobe PDF
License bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
Deposit Agreement.txt
Size:
193 B
Format:
Unknown data format
Description:
Name: Deposit Agreement.txt
Size: 193 B
Kind: Unknown
Collections
Science and Engineering Papers