Title of article
An ab initio study of excited states of the phthalocyanine magnesium complex and its cation radical
Author/Authors
Ishikawa، نويسنده , , Naoto and Maurice، نويسنده , , David and Head-Gordon، نويسنده , , Martin، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 1996
Pages
8
From page
178
To page
185
Abstract
Excited states of the magnesium phthalocyanine complex [Mg(Pc)] and its cation radical are studied by ab initio configuration interaction with single substitutions (CIS), restricted open-shell CIS (ROCIS) and the extended CIS (XCIS) method. Moderately satisfactory agreement between calculated and observed transitions is obtained, and an assignment of the absorption bands of the radical species is proposed.
Journal title
Chemical Physics Letters
Serial Year
1996
Journal title
Chemical Physics Letters
Record number
1778304
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