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Ab initio classical trajectory calculations of 1,3-cyclobutanedione radical cation dissociation

✍ Scribed by Jia Zhou; H. Bernhard Schlegel


Book ID
105886829
Publisher
Springer
Year
2012
Tongue
English
Weight
336 KB
Volume
131
Category
Article
ISSN
1432-2234

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✍ Kehe Su; Xiaoling Hu; Xiuyi Li; Yubin Wang; Zhenyi Web πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 317 KB

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