ISSN:
0020-7608
Keywords:
transition metal
;
CO2
;
ab initio
;
density functional
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The structure, binding energy, and vibrational frequencies have been determined for ScCO2+. The inserted OSc+CO structure in the 1A′ state is the most stable isomer and lies 43.2 kcal/mol below the ground-state Sc++ CO2 asymptote. The linear η1-O Sc+(SINGLE BOND)OCO 3Δ 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
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
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