Premium
Electron affinities of heavier phosphoryl and thiophosphoryl halides APX 3 (A = O, S and X = Br, I)
Author(s) -
Zeng T.,
Jamshidi Z.,
Mori H.,
Miyoshi E.,
Klobukowski M.
Publication year - 2007
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20726
Subject(s) - chemistry , affinities , density functional theory , computational chemistry , halide , molecule , potential energy surface , electron affinity (data page) , natural bond orbital , molecular physics , stereochemistry , inorganic chemistry , organic chemistry
We carried out computational studies of OPX 3 and SPX 3 (X = Br and I) molecules and their corresponding anions using density functional theory, Møller‐Plesset, and CCSD(T) methods with newly developed model core potentials (MCP). Reliabilities of the MCP were demonstrated by comparing experimental and calculated results. We computed the geometric structure, electron affinities, and electrostatic moments using systematic sequences of the dzp‐, tzp‐, and qzp‐quality basis sets. Both C 3v and C s symmetries were assumed to ascertain that minima on the potential energy surface were found. Infrared and Raman frequencies were calculated and compared with available experimental data. Natural population analyses were performed and used to determine distribution of the extra electron in anions. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007