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Ab initiostudies of the protonation of CO, N2and NO+: Calculation of the minimum energy reaction paths

✍ Scribed by Neena L. Summers; James Tyrrell

Publisher: Springer
Year: 1978
Tongue: English
Weight: 430 KB
Volume: 47
Category: Article
ISSN: 1432-2234
DOI: 10.1007/bf00577164

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## Abstract __Ab initio__ calculations on the SCF level and with the inclusion of valence shell electron correlation in the IEPA–PNO (independent electron pair approximation with pair natural orbitals), the PNO–CI (pair‐natural‐orbital configuration interaction) and the CEPA–PNO (coupled electron p