Theoretical studies on a possible synthesis reaction pathway on N8 (CS) clusters

✍ Scribed by Li Jie Wang; Se Li; Qian Shu Li

• Publisher: John Wiley and Sons
• Year: 2001
• Tongue: English
• Weight: 131 KB
• Volume: 22
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.1091

✦ Synopsis

Abstract

The potential energy surfaces of N~8~ clusters were investigated by density functional theory (DFT) and a possible synthesis reaction pathway for N~8~ (C~S~) was suggested. The species involved were fully optimized up to the B3LYP/6‐311+G* level of theory. Relative energies were further calculated at the QCISD/6‐311+G*//B3LYP/6‐311+G* level. The reaction rate constants of these steps from the 1 (N~5~^+^N~3~^−^, complex, C~S~) to 2 (N~8~, C~S~), 2 (N~8~, C~S~) to 3 (N~8~, C~S~), 3 (N~8~, C~S~) to 4 (N~8~, D~2d~), and 4 (N~8~, D~2d~) to 5 (N~8~, C~S~) reactions were predicted by the VTST theory. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1334–1339, 2001