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Electronic structure and thermodynamic properties of YIrC and YIrC2

✍ Scribed by S. Roszak; K. Balasubramanian

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 473 KB
Volume: 254
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00287-4

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✦ Synopsis

Ab initio calculations including M011er-Plesset second order perturbation (MP2), density functional theory (DFT), complete active space self-consistent field (CASSCF) and multireference singles and doubles configuration interaction (MRSDCI) computations are carried out for the YIrC and YC:Ir molecules. Several alternative structures are optimized and the vibrational frequencies are computed. Thermodynamic properties such as the Gibbs energy functions and heat content functions are computed and compared with the available experimental data. The nature of chemical bonding in these molecules is analyzed.

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