Theoretical study of ScCO<inf>2</inf>+

Mariona Sodupe; Vicenç Branchadell; Antonio Oliva; Juan Bertran; Antonio Oliva

doi:10.1002/(SICI)1097-461X(1997)63:2<523::AID-QUA21>3.0.CO;2-7

Theoretical study of ScCO<inf>2</inf>+

Mariona Sodupe, Vicenç Branchadell, Antonio Oliva, Juan Bertran, Antonio Oliva

Department of Chemistry

Research output: Contribution to journal › Article › Research › peer-review

3 Citations (Scopus)

Abstract

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→ - OCO3Δ state is bound by a charge-quadrupole interaction and has a binding energy of 13.9 kod/mol. © 1997 John Wiley & Sons, Inc. Int. J Quant Chem.

Original language	English
Pages (from-to)	523-528
Journal	International Journal of Quantum Chemistry
Volume	63
Issue number	2
DOIs	https://doi.org/10.1002/(SICI)1097-461X(1997)63:2<523::AID-QUA21>3.0.CO;2-7
Publication status	Published - 1 Jan 1997

Keywords

Ab initio
Co 2
Density functional
Transition metal

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10.1002/(SICI)1097-461X(1997)63:2<523::AID-QUA21>3.0.CO;2-7

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Sodupe, M., Branchadell, V., Oliva, A., Bertran, J., & Oliva, A. (1997). Theoretical study of ScCO<inf>2</inf>+ International Journal of Quantum Chemistry, 63(2), 523-528. https://doi.org/10.1002/(SICI)1097-461X(1997)63:2<523::AID-QUA21>3.0.CO;2-7

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AU - Sodupe, Mariona

AU - Branchadell, Vicenç

AU - Oliva, Antonio

AU - Bertran, Juan

AU - Oliva, Antonio

PY - 1997/1/1

Y1 - 1997/1/1

N2 - 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→ - OCO3Δ state is bound by a charge-quadrupole interaction and has a binding energy of 13.9 kod/mol. © 1997 John Wiley & Sons, Inc. Int. J Quant Chem.

AB - 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→ - OCO3Δ state is bound by a charge-quadrupole interaction and has a binding energy of 13.9 kod/mol. © 1997 John Wiley & Sons, Inc. Int. J Quant Chem.

KW - Ab initio

KW - Co 2

KW - Density functional

KW - Transition metal

U2 - 10.1002/(SICI)1097-461X(1997)63:2<523::AID-QUA21>3.0.CO;2-7

DO - 10.1002/(SICI)1097-461X(1997)63:2<523::AID-QUA21>3.0.CO;2-7

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JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

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Theoretical study of ScCO<inf>2</inf><sup>+</sup>

Abstract

Keywords

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