Published April 13, 2007 | Version v1
Journal article

Conical intersections induced by the Renner effect in polyatomic molecules

  • 1. Department of Information Technology, University of Debrecen, H-4010 Debrecen, PO Box 12 (Hungary)
  • 2. Department of Theoretical Physics, University of Debrecen, H-40410 Debrecen, PO Box 5 (Hungary)
  • 3. Department of Physical Chemistry and Fritz Haber Center for Molecular Dynamics, Hebrew University of Jerusalem, 91904 Jerusalem (Israel)
  • 4. Fritz Haber Center for Molecular Dynamics, Hebrew University of Jerusalem, 91904 Jerusalem (Israel)

Description

Characterizing and localizing electronic energy degeneracies is important for describing and controlling electronic energy flow in molecules. We show, using topological phase considerations, that the Renner effect in polyatomic molecules with more than three nuclei is necessarily accompanied by 'satellite' conical intersections. In these intersections the non-adiabatic coupling term is on average half an integer. We present ab initio results on the tetra-atomic radical cation C2H+2 to demonstrate the theory. (fast track communication)

Additional details

Identifiers

DOI
10.1088/1751-8113/40/15/F01;
PII
S1751-8113(07)42785-8;

Publishing Information

Journal Title
Journal of Physics. A, Mathematical and Theoretical (Online)
Journal Volume
40
Journal Issue
15
Journal Page Range
p. F267-F272
ISSN
1751-8121

INIS

Country of Publication
United Kingdom
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
38069109
Subject category
S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS;
Descriptors DEI
CATIONS; MOLECULES; NUCLEI; PARTICLE TRACKS; RADICALS
Descriptors DEC
CHARGED PARTICLES; IONS