An extended Jahn-Teller Hamiltonian is presented for the case where the (slow) nuclear motion extends far from the symmetry point and may be described approximately as motion on a sphere. Rather than the traditional power series expansion in the displacement from the C3v symmetry point, an expansion in the spherical harmonics is employed. Application is made to the vibrational Jahn-Teller effect in CH3XH, with X = S, O, where the equilibrium CXH angles are 83° and 72°, respectively. In addition to the symmetry-required conical intersection (CI) at the C3v symmetry point, ab initio calculations reveal sets of six symmetry-allowed vibrational CIs in each molecule. The CIs for each molecule are arranged differently in the large-amplitude space...
The Jahn-Teller (JT) theorem states that in a molecule with a degenerate electronic state, a structu...
Author Institution: Laboratorium fur Physikalische Chemie, ETH Zurich, 8093 Zurich, SwitzerlandThe r...
A set of seven conical intersections (CI’s) in methanol between vibrationally adiabatic surfaces is ...
\begin{wrapfigure}{r}{0pt} \includegraphics[scale=0.8]{CH4--F-.eps} \end{wrapfigure} An importa...
The adiabatic separation in methyl mercaptan of the high-frequency asymmetric CH stretch vibrations ...
The Jahn-Teller theorem footnote{H.~A.~ Jahn, and E.~Teller, textit{Proc.~R.~Soc.~Lond.~A.} underlin...
Great advances in quantum chemistry calculations for molecules over the last decade has left a cogen...
The discovery of a set of seven conical intersections (CI’s) between vibrationally adiabatic surface...
The molecular shape of any nonlinear molecule can be strongly influenced by the coupling between ele...
Calculations of the vibronic levels in a Jahn-Teller coupling can be performed using either i:r crud...
$^{1}$E. B. Wilson, JR., J. C. Decius and P. C. Cross, ""Molecular Vibrations,"" McGraw-Hill, New Yo...
A Jahn-Teller active molecule demonstrates a characteristic signature in its rotationally resolved s...
Author Institution: Department of Chemistry and Theoretical Chemistry Institute, University of Wisco...
In Part I, the theoretical motivations for studying spectroscopic and dynamic properties of molecule...
The {T-1 x H} x (g + 2h) product Jahn-Teller (JT) system offers a model Hamiltonian for the excited ...
The Jahn-Teller (JT) theorem states that in a molecule with a degenerate electronic state, a structu...
Author Institution: Laboratorium fur Physikalische Chemie, ETH Zurich, 8093 Zurich, SwitzerlandThe r...
A set of seven conical intersections (CI’s) in methanol between vibrationally adiabatic surfaces is ...
\begin{wrapfigure}{r}{0pt} \includegraphics[scale=0.8]{CH4--F-.eps} \end{wrapfigure} An importa...
The adiabatic separation in methyl mercaptan of the high-frequency asymmetric CH stretch vibrations ...
The Jahn-Teller theorem footnote{H.~A.~ Jahn, and E.~Teller, textit{Proc.~R.~Soc.~Lond.~A.} underlin...
Great advances in quantum chemistry calculations for molecules over the last decade has left a cogen...
The discovery of a set of seven conical intersections (CI’s) between vibrationally adiabatic surface...
The molecular shape of any nonlinear molecule can be strongly influenced by the coupling between ele...
Calculations of the vibronic levels in a Jahn-Teller coupling can be performed using either i:r crud...
$^{1}$E. B. Wilson, JR., J. C. Decius and P. C. Cross, ""Molecular Vibrations,"" McGraw-Hill, New Yo...
A Jahn-Teller active molecule demonstrates a characteristic signature in its rotationally resolved s...
Author Institution: Department of Chemistry and Theoretical Chemistry Institute, University of Wisco...
In Part I, the theoretical motivations for studying spectroscopic and dynamic properties of molecule...
The {T-1 x H} x (g + 2h) product Jahn-Teller (JT) system offers a model Hamiltonian for the excited ...
The Jahn-Teller (JT) theorem states that in a molecule with a degenerate electronic state, a structu...
Author Institution: Laboratorium fur Physikalische Chemie, ETH Zurich, 8093 Zurich, SwitzerlandThe r...
A set of seven conical intersections (CI’s) in methanol between vibrationally adiabatic surfaces is ...