Exploring the Effect of Anharmonicity of Molecular Vibrations on Thermodynamic Properties

dc.contributor.author Njegic, Bosiljka
dc.contributor.author Gordon, Mark
dc.contributor.author Gordon, Mark
dc.contributor.department Chemistry
dc.date 2018-02-17T08:21:24.000
dc.date.accessioned 2020-06-30T01:20:30Z
dc.date.available 2020-06-30T01:20:30Z
dc.date.copyright Sun Jan 01 00:00:00 UTC 2006
dc.date.issued 2006-01-01
dc.description.abstract <p>Thermodynamic properties of selected small and medium size molecules were calculated using harmonic and anharmonic vibrational frequencies. Harmonic vibrational frequencies were obtained by normal mode analysis, whereas anharmonic ones were calculated using the vibrational self-consistent field (VSCF) method. The calculated and available experimental thermodynamic data for zero point energy, enthalpy,entropy, and heat capacity are compared. It is found that the anharmonicity and coupling of molecular vibrations can play a significant role in predicting accurate thermodynamic quantities. Limitations of the current VSCF method for low frequency modes have been partially removed by following normal mode displacements in internal, rather than Cartesian, coordinates.</p>
dc.description.comments <p>The following article appeared in <em>Journal of Chemical Physics</em> 125 (20060: 224102, and may be found at doi:<a href="http://dx.doi.org/10.1063/1.2395940" target="_blank">10.1063/1.2395940</a>.</p>
dc.format.mimetype application/pdf
dc.identifier archive/lib.dr.iastate.edu/chem_pubs/480/
dc.identifier.articleid 1482
dc.identifier.contextkey 7935645
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath chem_pubs/480
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/14943
dc.language.iso en
dc.source.bitstream archive/lib.dr.iastate.edu/chem_pubs/480/2006_Gordon_ExploringEffect.pdf|||Sat Jan 15 00:27:34 UTC 2022
dc.source.uri 10.1063/1.2395940
dc.subject.disciplines Chemistry
dc.subject.keywords Normal modes
dc.subject.keywords Thermodynamic properties
dc.subject.keywords Entropy
dc.subject.keywords Enthalpy
dc.subject.keywords Potential energy surfaces
dc.title Exploring the Effect of Anharmonicity of Molecular Vibrations on Thermodynamic Properties
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
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