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