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Triplet correlations in the molten phase of Ag2Se superionic conductor

✍ Scribed by Orest Pizio; Laszlo Pusztai

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 286 KB
Volume: 214
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)85465-z

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✦ Synopsis

The first-and second-order diagrams of the triplet mean force Potential expansion by the pair correlation functions are calculated for the molten silver selenide. The adequacy of the expansion is analyzed and compared with available molecular dynamics simulation data.

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Basis set and correlation effects in the calculation of accurate gas phase dimerization energies of two M+2 to give M2+4 (M = S, Se)

✍ Jenkins, H. Donald B.; Jitariu, Luminita C.; Krossing, Ingo; Passmore, Jack; Suo 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 418 KB 👁 1 views

The dimerization energies of two M + 2 to give M 2+ 4 (M = S, Se) were calculated. They depend strongly on the size of the basis set and the correlation method used (ranging from 217 to 522 kJ/mol, M = S) and, therefore, a systematic study of basis set and correlation effects was performed [MP2, MP3