Electronic Structure and Thermodynamic Properties of ScC2

Ab initio computations using both single-reference and multireference techniques that included electron correlation effects are carried out on ScC2. The atomization, dissociation (Sc−C2) energies, and the enthalpy of formation for ScC2 are computed. Theoretical results are in excellent agreement wit...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 1997-04, Vol.101 (14), p.2666-2669
Main Authors: Roszak, S, Balasubramanian, K
Format: Article
Language:English
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Summary:Ab initio computations using both single-reference and multireference techniques that included electron correlation effects are carried out on ScC2. The atomization, dissociation (Sc−C2) energies, and the enthalpy of formation for ScC2 are computed. Theoretical results are in excellent agreement with available experimental data. The experimental Gibbs energy functions (GEF) are compared with theoretically computed GEF for the ground state structure.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp9627842