Premium
Theoretical study of ScCO 2 +
Author(s) -
Sodupe Mariona,
Branchadell Vicenç,
Oliva Antonio,
Bertran Juan
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)63:2<523::aid-qua21>3.0.co;2-7
Subject(s) - asymptote , binding energy , chemistry , ground state , quadrupole , charge (physics) , state (computer science) , computational chemistry , atomic physics , crystallography , molecular physics , physics , quantum mechanics , geometry , mathematics , algorithm , computer science
The structure, binding energy, and vibrational frequencies have been determined for ScCO 2 + . The inserted OSc + CO structure in the 1 A ′ state is the most stable isomer and lies 43.2 kcal/mol below the ground‐state Sc + + CO 2 asymptote. The linear η 1 ‐O Sc + (SINGLE BOND)OCO 3 Δ state is bound by a charge‐quadrupole interaction and has a binding energy of 13.9 kcal/mol. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 523–528, 1997