Premium
Projected CAP / SAC ‐ CI method with smooth V oronoi potential for calculating resonance states
Author(s) -
Ehara Masahiro,
Fukuda Ryoichi,
Sommerfeld Thomas
Publication year - 2016
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.24010
Subject(s) - voronoi diagram , dihedral angle , extrapolation , resonance (particle physics) , potential energy , glyoxal , molecular physics , chemistry , atomic physics , physics , molecule , mathematics , quantum mechanics , geometry , mathematical analysis , hydrogen bond , organic chemistry
The complex absorbing potential (CAP)/symmetry‐adapted cluster‐configuration interaction (SAC‐CI) method has been combined with a smooth Voronoi potential, which was recently introduced in the extrapolation procedure, to locate π* resonance states of small‐ to medium‐size molecules. Here, the projected CAP/SAC‐CI method is combined with this potential and used to calculate the double‐bond and heteroaromatic π* resonances of acetaldehyde, butadiene, glyoxal, pyridine, pyrazine, and furan. As observed in the pilot applications, the corrected η ‐trajectories provide a stable resonance energy and width or lifetime regardless of the size parameter ( r cut ) of the smooth Voronoi potential. However, in general, the stabilization behavior of the trajectories is clearer for larger r cut values, which implies that the interaction of the CAP with the valence electrons is more advantageously addressed by a larger “cavity” size. © 2015 Wiley Periodicals, Inc.