Koopmans' theorem ionization potentials of methyl and silyl halides, chalcogenides, amines, and phosphines: An ab InitioSCF study

✍ Scribed by Christopher Glidewell; Colin Thomson

• Publisher: John Wiley and Sons
• Year: 1983
• Tongue: English
• Weight: 512 KB
• Volume: 4
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540040103

✦ Synopsis

Koopmans' theorem ionization potentials have been calculated for a series of hydrides, methyls, and silyls H,X, (CH&X, and (SiHS),X (X = F, C1, n = 1; X = 0, S, n = 2; X = N, P, n = 3), together with some mixed species (MH3),XH3., (X = N, P; M = C, Si) using ab initio SCF methods. The calculated values give excellent agreement with experimental values without the inclusion of d functions. For the chlorides, HCl, CH3C1, and SiHSCl, the values vary rather little over a wide range of basis sets, and are unaffected by the inclusion of d functions.

Table I. Molecular energies for derivatives of fluorine, chlorine, oxygen, and sulfur.