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Theoretical Study of Structural and Thermodynamic Properties of Yttrium Carbides, YC n ( n = 2−6)

✍ Scribed by Roszak, S.; Balasubramanian, K.

Book ID
120634304
Publisher
American Chemical Society
Year
1996
Tongue
English
Weight
616 KB
Volume
100
Category
Article
ISSN
0022-3654

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Theoretical study of structure and therm
Theoretical study of structure and thermodynamic properties of YC2
✍ S. Roszak; K. Balasubramanian 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 429 KB

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