Take a sneak peek at the new NIST.gov and let us know what you think!
(Please note: some content may not be complete on the beta site.).
NIST Authors in Bold
|Author(s):||Jon T. Hougen;|
|Title:||Remarks on the Phase Change of the Electronic Wave Function Upon Going Once Around a Jahn-Teller Conical Intersection in Vibrational Coordinate Space|
|Published:||April 11, 2013|
|Abstract:||In this paper we revisit, with pedagogical emphasis for high-resolution spectroscopists, some presently existing discussions of phase factors for fixed-nuclei electronic wavefunctions in the Jahn-Teller problem. We give explicit examples, for a symmetric pyramidal NH3-like molecular shape, of perfectly reasonable variants of such electronic wavefunctions that do not transform into their negatives upon going once around the conical intersection (i.e., that do not exhibit a Berry phase change of -1), as well as an example calculation for the pseudo-rotational energy levels and wavefunctions near the bottom of a deep Jahn-Teller moat that does not make use of half-integral quantum numbers and that does not require abandoning ordinary C3v group theory. Some cautionary remarks on drawing inappropriate conclusions from overly hasty Berry phase arguments are also presented.|
|Citation:||Journal of Molecular Spectroscopy|
|Pages:||pp. 14 - 17|
|Keywords:||Berry phase, Conical Intersections, Group Theory, Half-Integer Quantum Numbers, Jahn-Teller Effect, Phase Factors|
|Research Areas:||Chemical Physics, Molecular Spectroscopy|
|PDF version:||Click here to retrieve PDF version of paper (269KB)|