Title of article :
Migration of conical intersections induced by the renner effect in bent cation
Author/Authors :
Halلsz، نويسنده , , G.J and Vibَk، نويسنده , , ء.، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2010
Pages :
5
From page :
150
To page :
154
Abstract :
Conical intersections (CIs) play an important role in the nonadiabatic molecular processes. Earlier we obtained, that the Renner effect in polyatomic molecules is accompanied by symmetry-allowed CI. Later Vértesi and Englman showed that two aligned CIs will be created in the slightly bent C 2 H 2 + cation. This finding was also supported by us. Here additional ab initio calculations were performed to map the seams of the CIs in the configuration space. We could show that increasing the displacement value of the H1 atom from the CC axis one of the seams of the CIs begin to migrate and finally disappear.
Journal title :
Chemical Physics Letters
Serial Year :
2010
Journal title :
Chemical Physics Letters
Record number :
1929501
Link To Document :
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