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Erratum to: Conical intersections induced by the Renner effect: Selected systems [Chem. Phys. Lett. 504 (2011) 20–23]
Chemical Physics Letters 534 (2012) 83
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Chemical Physics Letters journal homepage: www.elsevier.com/locate/cplett
Erratum
Erratum to: Conical intersections induced by the Renner effect: Selected systems [Chem. Phys. Lett. 504 (2011) 20–23] A. Papp a, G.J. Halász b, M.C. Bacchus-Montabonel c, Á. Vibók a,⇑ a
Department of Theoretical Physics, University of Debrecen, H-4010 Debrecen, P.O. Box 5, Hungary Department of Information Technology, University of Debrecen, H-4010 Debrecen, P.O. Box 12, Hungary c Laboratoire de Spectrométrie Ionique et Moléculaire, Université Lyon 1, CNRS UMR5579, 43 Bd. du 11 Novembre 1918, 69622 Villeurbane Cedex, France b
We would like to publish an erratum to this Letter. Figure 2 in the published article was incorrectly presented, as the active space in the CASSCF calculation differed from the one described in the Letter. Figure 1 in this erratum displays the result of the calculation with the correct active space. The active space is used including all 11 valence electrons distributed on 10 orbitals. It can be seen that neither of the two curves corresponding to the q1 ¼ 0:2 Å and q1 ¼ 0:4 Å geometrical arrangements intersects the q2 axis at the zero value of the corresponding energy differences.
Therefore the final conclusion for the H2 CN molecule differs from the one given in the Letter: there is no pair of CIs in the molecular plane for this system. Consequently, no CI exists at all, or if it does, it is located outside the molecular plane. However, if it is the case, for symmetry reasons there should be a pair of CIs. Results published in the J. Chem. Phys. (133, 084107, 2010) confirm this later assumption, as they obtained a ¼ 2p for the value of the Berry phase.
Figure 1. Energy difference curves for the H2 CN molecule as a function of q2 related to two electronic states: the 12 A00 state and 12 A0 state (both evolving from the two components of the degenerate X 2 Pu state). These two states are the lower ones for the collinear configuration and at regions close to it. The geometrical arrangement is specified as: the two inner atoms (C and N) are clamped at the molecular axis, while one of the H atoms (next to the C atom) is shifted from the axis but keeping fixed ðq1 Þ, and the distance ðq2 Þ of the other H from the molecular axis is continuously changed. The three curves are calculated for the three different values of q1 .
DOI of original article: 10.1016/j.cplett.2011.01.050
⇑ Corresponding author. Fax: +36 52 415102.
E-mail addresses: [email protected], [email protected] (Á. Vibók). 0009-2614/$ - see front matter Ó 2012 Elsevier B.V. All rights reserved. doi:10.1016/j.cplett.2012.02.046
Contents lists available at SciVerse ScienceDirect
Chemical Physics Letters journal homepage: www.elsevier.com/locate/cplett
Erratum
Erratum to: Conical intersections induced by the Renner effect: Selected systems [Chem. Phys. Lett. 504 (2011) 20–23] A. Papp a, G.J. Halász b, M.C. Bacchus-Montabonel c, Á. Vibók a,⇑ a
Department of Theoretical Physics, University of Debrecen, H-4010 Debrecen, P.O. Box 5, Hungary Department of Information Technology, University of Debrecen, H-4010 Debrecen, P.O. Box 12, Hungary c Laboratoire de Spectrométrie Ionique et Moléculaire, Université Lyon 1, CNRS UMR5579, 43 Bd. du 11 Novembre 1918, 69622 Villeurbane Cedex, France b
We would like to publish an erratum to this Letter. Figure 2 in the published article was incorrectly presented, as the active space in the CASSCF calculation differed from the one described in the Letter. Figure 1 in this erratum displays the result of the calculation with the correct active space. The active space is used including all 11 valence electrons distributed on 10 orbitals. It can be seen that neither of the two curves corresponding to the q1 ¼ 0:2 Å and q1 ¼ 0:4 Å geometrical arrangements intersects the q2 axis at the zero value of the corresponding energy differences.
Therefore the final conclusion for the H2 CN molecule differs from the one given in the Letter: there is no pair of CIs in the molecular plane for this system. Consequently, no CI exists at all, or if it does, it is located outside the molecular plane. However, if it is the case, for symmetry reasons there should be a pair of CIs. Results published in the J. Chem. Phys. (133, 084107, 2010) confirm this later assumption, as they obtained a ¼ 2p for the value of the Berry phase.
Figure 1. Energy difference curves for the H2 CN molecule as a function of q2 related to two electronic states: the 12 A00 state and 12 A0 state (both evolving from the two components of the degenerate X 2 Pu state). These two states are the lower ones for the collinear configuration and at regions close to it. The geometrical arrangement is specified as: the two inner atoms (C and N) are clamped at the molecular axis, while one of the H atoms (next to the C atom) is shifted from the axis but keeping fixed ðq1 Þ, and the distance ðq2 Þ of the other H from the molecular axis is continuously changed. The three curves are calculated for the three different values of q1 .
DOI of original article: 10.1016/j.cplett.2011.01.050
⇑ Corresponding author. Fax: +36 52 415102.
E-mail addresses: [email protected], [email protected] (Á. Vibók). 0009-2614/$ - see front matter Ó 2012 Elsevier B.V. All rights reserved. doi:10.1016/j.cplett.2012.02.046