HIGH-LEVEL AB-INITIO CALCULATION AND ASSESSMENT OF THE DISSOCIATION AND IONIZATION ENERGIES OF NH2 AND NH3 NEUTRALS OR CATIONS

Citation
Kh. Su et al., HIGH-LEVEL AB-INITIO CALCULATION AND ASSESSMENT OF THE DISSOCIATION AND IONIZATION ENERGIES OF NH2 AND NH3 NEUTRALS OR CATIONS, Chemical physics letters, 258(3-4), 1996, pp. 431-435
Citations number
21
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
ISSN journal
0009-2614
Volume
258
Issue
3-4
Year of publication
1996
Pages
431 - 435
Database
ISI
SICI code
0009-2614(1996)258:3-4<431:HACAAO>2.0.ZU;2-P
Abstract
QCISD(T) (full)/6-311++G(3df,3pd), QCISD(T)(full)/aug-cc-pVTZ and CCSD (T)/aug-cc-pVTZ calculations are performed for some NH2 and NH3 neutra ls and cations. Based on the calculations we assess the dissociation a nd ionization energies of these molecules reported earlier and point o ut that the large deviation between the previous dissociation energy o f H2N-H+ and ionization energy of NH2 with those in other reports coul d be caused by too high a detected value of the proton appearance pote ntial AP(H+).