A Theoretical Study of NH4- and PH4-

dc.contributor.author Matsunaga, Nikita
dc.contributor.author Gordon, Mark
dc.contributor.author Gordon, Mark
dc.contributor.department Chemistry
dc.date 2018-02-17T07:44:53.000
dc.date.accessioned 2020-06-30T01:19:05Z
dc.date.available 2020-06-30T01:19:05Z
dc.date.copyright Sun Jan 01 00:00:00 UTC 1995
dc.date.issued 1995-08-01
dc.description.abstract <p>The potential energy surfaces of ~- and P~- were investigated using ab initio electronic structure calculations. Additivity of correlation and basis set effects was used to estimate relative energies. The tetrahedral structures of N~- and P~- are predicted to be minima on the respective potential energy surfaces. Ab initio classical trajectory calculations were carried out in order to elucidate possible dissociation paths of tetrahedral ions. The dissociation barrier was estimated to be 32.5 kcaVmol for N~- and 5.5 kcaVmol for p~-. Ionization potentials for the tetrahedral structures of N~- and p~- were calculated to be 0.39 and 0.32 eV, respectively.</p>
dc.description.comments <p>Reprinted (adapted) with permission from <em>Journal of Physical Chemistry</em> 99 (1995): 12773, doi:<a href="http://dx.doi.org/10.1021/j100034a014" target="_blank">10.1021/j100034a014</a>. Copyright 1995 American Chemical Society.</p>
dc.format.mimetype application/pdf
dc.identifier archive/lib.dr.iastate.edu/chem_pubs/296/
dc.identifier.articleid 1292
dc.identifier.contextkey 7920614
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath chem_pubs/296
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/14741
dc.language.iso en
dc.source.bitstream archive/lib.dr.iastate.edu/chem_pubs/296/0-L_1995_Gordon_TheoreticalNH4.pdf|||Fri Jan 14 23:15:18 UTC 2022
dc.source.bitstream archive/lib.dr.iastate.edu/chem_pubs/296/1995_Gordon_TheoreticalNH4.pdf|||Fri Jan 14 23:15:19 UTC 2022
dc.source.uri 10.1021/j100034a014
dc.subject.disciplines Chemistry
dc.title A Theoretical Study of NH4- and PH4-
dc.type article
dc.type.genre article
dspace.entity.type Publication
relation.isAuthorOfPublication 1a5927c0-5a5f-440e-86e0-9da8dc6afda0
relation.isOrgUnitOfPublication 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11
File
Original bundle
Now showing 1 - 2 of 2
Name:
1995_Gordon_TheoreticalNH4.pdf
Size:
887.05 KB
Format:
Adobe Portable Document Format
Description:
Name:
0-L_1995_Gordon_TheoreticalNH4.pdf
Size:
252.38 KB
Format:
Adobe Portable Document Format
Description:
Collections