On the structure and stability of the isomers of [CSH3]+

✍ Scribed by Susan A. Pope; Lan H. Hillier; Martyn F. Guest

• Book ID: 103023266
• Publisher: Elsevier Science
• Year: 1984
• Tongue: English
• Weight: 407 KB
• Volume: 104
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(84)80194-3

✦ Synopsis

The structure and stability of the lowest singlet and triplet states of a number of possible isomers of [CSH3] + have been studied using analytic SCF-gradient and multireference CI calculations. The barriers to isomerisation and to loss of H2 from singlet CH3 S+ have been calculated to facilitate discussion of a variety of experimental data.