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Molecular dynamics simulation and chemical bonding analysis of MgB2C2

✍ Scribed by S. Lebègue; B. Arnaud; M. Alouani

Book ID
116374532
Publisher
Elsevier Science
Year
2006
Tongue
English
Weight
306 KB
Volume
37
Category
Article
ISSN
0927-0256

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📜 SIMILAR VOLUMES

Analysis of chemical bonding in C2 using
Analysis of chemical bonding in C2 using Dyson orbitals
✍ Wei Tong; Robert C. Morrison; Orville W. Day Jr. 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 547 KB

Multireference configuration interaction wave functions with single and double excitations were calculated for the ' Z; ground state of the C, molecule and the excited states of C z with symmetries ' 2:. ' 2 ; , 211u, and 211x. The corresponding ug, uu, T,, and vx valence Dyson orbitals were calcul