Conical intersections induced by the renner effect: Selected systems

A. Papp, G. Halász, M. C. Bacchus-Montabonel, A. Vibók

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Conical intersections (CIs) play an important role in nonadiabatic molecular processes. We pointed out, that the Renner effect in polyatomic molecules is accompanied by symmetry-allowed CIs. Ab initio calculations and a perturbational approach have confirmed that two aligned CIs are created in the slightly bent C2H2+ molecule. In contrast, different results were obtained for the H2CN molecule. To understand this new phenomenon, additional more detailed investigations have been performed for selected Renner-Teller systems.

Original languageEnglish
Pages (from-to)20-23
Number of pages4
JournalChemical Physics Letters
Volume504
Issue number1-3
DOIs
Publication statusPublished - Feb 28 2011

Fingerprint

intersections
Molecules
polyatomic molecules
molecules
symmetry

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Conical intersections induced by the renner effect : Selected systems. / Papp, A.; Halász, G.; Bacchus-Montabonel, M. C.; Vibók, A.

In: Chemical Physics Letters, Vol. 504, No. 1-3, 28.02.2011, p. 20-23.

Research output: Contribution to journalArticle

Papp, A. ; Halász, G. ; Bacchus-Montabonel, M. C. ; Vibók, A. / Conical intersections induced by the renner effect : Selected systems. In: Chemical Physics Letters. 2011 ; Vol. 504, No. 1-3. pp. 20-23.
@article{d9b7c80f60e5481ca1c59917a4481a2b,
title = "Conical intersections induced by the renner effect: Selected systems",
abstract = "Conical intersections (CIs) play an important role in nonadiabatic molecular processes. We pointed out, that the Renner effect in polyatomic molecules is accompanied by symmetry-allowed CIs. Ab initio calculations and a perturbational approach have confirmed that two aligned CIs are created in the slightly bent C2H2+ molecule. In contrast, different results were obtained for the H2CN molecule. To understand this new phenomenon, additional more detailed investigations have been performed for selected Renner-Teller systems.",
author = "A. Papp and G. Hal{\'a}sz and Bacchus-Montabonel, {M. C.} and A. Vib{\'o}k",
year = "2011",
month = "2",
day = "28",
doi = "10.1016/j.cplett.2011.01.050",
language = "English",
volume = "504",
pages = "20--23",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "1-3",

}

TY - JOUR

T1 - Conical intersections induced by the renner effect

T2 - Selected systems

AU - Papp, A.

AU - Halász, G.

AU - Bacchus-Montabonel, M. C.

AU - Vibók, A.

PY - 2011/2/28

Y1 - 2011/2/28

N2 - Conical intersections (CIs) play an important role in nonadiabatic molecular processes. We pointed out, that the Renner effect in polyatomic molecules is accompanied by symmetry-allowed CIs. Ab initio calculations and a perturbational approach have confirmed that two aligned CIs are created in the slightly bent C2H2+ molecule. In contrast, different results were obtained for the H2CN molecule. To understand this new phenomenon, additional more detailed investigations have been performed for selected Renner-Teller systems.

AB - Conical intersections (CIs) play an important role in nonadiabatic molecular processes. We pointed out, that the Renner effect in polyatomic molecules is accompanied by symmetry-allowed CIs. Ab initio calculations and a perturbational approach have confirmed that two aligned CIs are created in the slightly bent C2H2+ molecule. In contrast, different results were obtained for the H2CN molecule. To understand this new phenomenon, additional more detailed investigations have been performed for selected Renner-Teller systems.

UR - http://www.scopus.com/inward/record.url?scp=79952007220&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=79952007220&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2011.01.050

DO - 10.1016/j.cplett.2011.01.050

M3 - Article

AN - SCOPUS:79952007220

VL - 504

SP - 20

EP - 23

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 1-3

ER -