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Theoretical study of structure and thermodynamic properties of YC2

✍ Scribed by S. Roszak; K. Balasubramanian

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
429 KB
Volume
246
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab initio complete active space self-consistent field (CASSCF) followed by configuration interaction computations that included up to 530000 configurations are carried out on YC 2. Dissociation and atomization energies for the theoretically determined structure agree with the experimental studies of the thermodynamic properties of YC 2. The calculated Gibbs energy functions and heat content functions for YC 2 support experimental studies, despite the difference between the theoretically determined structure and the assumed structure.

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