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High-level ab initio calculation and assessment of the dissociation and ionization energies of NH2 and NH3 neutrals or cations

✍ Scribed by Kehe Su; Xiaoling Hu; Xiuyi Li; Yubin Wang; Zhenyi Web

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 317 KB
Volume: 258
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00677-x

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✦ Synopsis

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 neutrals and cations. Based on the calculations we assess the dissociation and ionization energies of these molecules reported earlier and point out that the large deviation between the previous dissociation energy of H2N-H + and ionization energy of NH2 with those in other reports could be caused by too high a detected value of the proton appearance potential AP(H+).

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