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Communication: Prediction of the rate constant of bimolecular hydrogen exchange in the water dimer using an ab initio potential energy surface.
Wang Y, Bowman JM, Huang X. Wang Y, et al. J Chem Phys. 2010 Sep 21;133(11):111103. doi: 10.1063/1.3481579. J Chem Phys. 2010. PMID: 20866118
The accuracy of this one-dimensional approach has been shown for the ground-state tunneling splittings for H and D-transfer in malonaldehyde and for the D+H(2) reaction [Y. Wang and J. M. Bowman, J. Chem. Phys. 129, 121103 (2008)]. This approach is applied to calcul …
The accuracy of this one-dimensional approach has been shown for the ground-state tunneling splittings for H and D-transfer in malonaldehyde …
Ab initio potential and dipole moment surfaces for water. II. Local-monomer calculations of the infrared spectra of water clusters.
Wang Y, Bowman JM. Wang Y, et al. J Chem Phys. 2011 Apr 21;134(15):154510. doi: 10.1063/1.3579995. J Chem Phys. 2011. PMID: 21513398
We employ recent flexible ab initio potential energy and dipole surfaces [Y. Wang, X. Huang, B. C. Shepler, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 134, 094509 (2011)] to the calculation of IR spectra of the intramolecular modes of water clusters. ...
We employ recent flexible ab initio potential energy and dipole surfaces [Y. Wang, X. Huang, B. C. Shepler, B. J. Braams, and …
Mode-specific tunneling using the Qim path: theory and an application to full-dimensional malonaldehyde.
Wang Y, Bowman JM. Wang Y, et al. J Chem Phys. 2013 Oct 21;139(15):154303. doi: 10.1063/1.4824713. J Chem Phys. 2013. PMID: 24160509
We present a theory of mode-specific tunneling that makes use of the general tunneling path along the imaginary-frequency normal mode of the saddle point, Qim, and the associated relaxed potential, V(Qim) [Y. Wang and J. M. Bowman, J. Chem. Phys. 129, 121103 (2008)] …
We present a theory of mode-specific tunneling that makes use of the general tunneling path along the imaginary-frequency normal mode of the …
294,418 results
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