Stereomutation tunneling switching dynamics and parity violation in chlorineperoxide Cl-O-O-Cl

The Journal of Physical Chemistry. a
M Quack, Martin Willeke

Abstract

In a search for efficient spectroscopic avenues toward experiments on molecular parity violation, we investigate the stereomutation tunneling processes in the axially chiral chlorine isotopomers of Cl2O2 by the quasi-adiabatic channel reaction path Hamiltonian (RPH) approach and the corresponding parity violating potentials by means of quantum chemical calculations including our recently developed Multiconfiguration linear response (MC-LR) approach to electroweak quantum chemistry. The calculated ground-state torsional tunneling splittings for all isotopomers of Cl2O2 are much smaller than the parity violating energy differences Delta(pv)E between the enantiomers of these molecules and therefore parity violation is predicted to dominate the quantum dynamics of stereomutation at low energies. We also compare these with torsional ground-state tunneling splittings and parity violating energy differences of the whole series of axially chiral HXYH(+) isotopomers (with X, Y= Cl(+), O, S, Se, Te). A comparison with our previous results for the homologous molecule Cl2S2 shows that for Cl2O2 a spectroscopic high-resolution analysis should be easier and the energy region of large tunneling splittings should be more easily accessible by I...Continue Reading

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Nov 19, 2001·Angewandte Chemie·Robert BergerMartin Willeke

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Citations

Jan 1, 2011·Faraday Discussions·Martin Quack
Jan 5, 2008·Annual Review of Physical Chemistry·Martin QuackMartin Willeke
Dec 3, 2008·The Journal of Chemical Physics·Ana C P BitencourtFrederico V Prudente
Sep 18, 2015·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Csaba FábriMartin Quack
Feb 3, 2009·The Journal of Physical Chemistry. a·Vincenzo AquilantiFrederico V Prudente
Nov 15, 2007·The Journal of Physical Chemistry. a·Glauciete S MacielVincenzo Aquilanti

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