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COMPARISON OF MOLECULAR-ENERGY PREDICTIONS FOR THE NEUTRAL AND IONIC (C, H-N, O N=0-4) SYSTEM BY AB-INITIO GAUSSIAN-2 AND DENSITY-FUNCTIONAL METHODS

TitleCOMPARISON OF MOLECULAR-ENERGY PREDICTIONS FOR THE NEUTRAL AND IONIC (C, H-N, O N=0-4) SYSTEM BY AB-INITIO GAUSSIAN-2 AND DENSITY-FUNCTIONAL METHODS
Publication TypeJournal Article
Year of Publication1994
AuthorsMa, NL, Li, WK, Chong, DP, Ng, CY
JournalChemical Physics
Volume179
Pagination365-375
Date PublishedFeb
Type of ArticleArticle
ISBN Number0301-0104
Keywords1ST-ROW, ABINITIO, APPROXIMATION, GAS, RADICAL CATION CH3OH.+, THERMOCHEMISTRY
Abstract

{The ionization energies (IEs), electron affinities (EAs), total atomization energies (Sigma D-0), and bond dissociation energies at 0 K (BDEs) for the neutral and ionic (C, H-n, O

URL<Go to ISI>://A1994MV91500009