Ab initio molecular dynamics simulation on SiN + CH and SiC + NH reactions

✍ Scribed by Jun-ichi Yamamoto; Yutaka Okabe

• Book ID: 104016676
• Publisher: Elsevier
• Year: 2011
• Tongue: English
• Weight: 984 KB
• Volume: 963
• Category: Article
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2010.09.004

✦ Synopsis

The production mechanism for interstellar silicon compounds SiCN, its isomer SiNC, hydrogen cyanide HCN and its isomer HNC from the neutral-neutral reactions SiN + CH and SiC + NH was studied using ab initio molecular dynamics. Classical trajectories were calculated by the direct dynamics simulation technique at the B3LYP/6-311++G(d, p) level of theory. Reaction channels were checked by single-point energy calculations on intermediates and transition states at the B3LYP/6-311++G(3df, 3pd) level of theory and by intrinsic reaction coordinate calculations on reaction coordinates at the B3LYP/6-311++G(d, p) level of theory. More than 100 trajectories were integrated for both reactions. We confirmed that the reaction SiN + CH mostly produces SiNC and HCN, and the reaction SiC + NH mostly produces HNC and SiNH. The reaction processes were examined from the viewpoint of minimum energy path.