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MO SCF studies of the protonation of carbon monoxide and the nitrogen molecule using gaussian basis sets

✍ Scribed by S. Forsén; B. Roos

Publisher: Elsevier Science
Year: 1970
Tongue: English
Weight: 528 KB
Volume: 6
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(70)80197-x

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✦ Synopsis

Ab initio MO SCF calculations using gaussian basis functions have been performed to study the protonation of carbon monoxide and the nitrogen molecule. The geometry of the protonated species has been investigated in some detail. The calculated pratan affinities are 118 kcal/mole for N3 and 13'7 kcal/mole for CO, for the most stab!e ion HCO*.

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