Tunneling splitting of energy levels and rotational constants in the vinyl radical C2H3

The Journal of Physical Chemistry. a
Gennady V Mil'nikovHiroki Nakamura

Abstract

The instanton theory newly implemented by two of the authors (G.V.M. and H.N.) is applied to hydrogen tunneling transfer in a vinyl radical. The converged instanton trajectory is found on the CCSD(T)/aug-cc-pVTZ level of an ab initio potential energy surface. The calculated ground-state energy splitting agrees with the recent high-resolution experimental data within 3% of discrepancy. The semiclassical wave function is used to estimate the splitting of the principal rotational constants of the radical.

References

Jul 23, 2004·The Journal of Chemical Physics·Gennady V Mil'nikovKimihiko Hirao
Apr 20, 2005·The Journal of Chemical Physics·Gennady V Mil'nikov, Hiroki Nakamura
Oct 19, 2005·The Journal of Chemical Physics·G V Mil'nikovH Nakamura

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Citations

May 2, 2009·The Journal of Chemical Physics·Marek J WójcikMarek Boczar
May 10, 2013·The Journal of Chemical Physics·Paul L RastonGary E Douberly
Apr 14, 2016·Physical Chemistry Chemical Physics : PCCP·Hiroki NakamuraAyumi Ohta
Nov 9, 2018·Physical Chemistry Chemical Physics : PCCP·Jan ŠmydkeAttila G Császár
Mar 1, 2008·Physical Chemistry Chemical Physics : PCCP·Gennady Mil'nikov, Hiroki Nakamura
Aug 9, 2008·Physical Chemistry Chemical Physics : PCCP·David J Nesbitt, Feng Dong
Mar 3, 2020·The Journal of Chemical Physics·Mihael ErakovićMarko T Cvitaš
Sep 7, 2020·The Journal of Chemical Physics·Elena JahrJeremy O Richardson
Oct 10, 2020·The Journal of Chemical Physics·Mihael Eraković, Marko T Cvitaš
Aug 6, 2021·The Journal of Physical Chemistry. a·Łukasz BodaTakahito Nakajima

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