Theoretical studies of the tunneling splitting of malonaldehyde using the multiconfiguration time-dependent Hartree approach
摘要：
Full dimensional multi-configuration time-dependent Hartree calculations of the zero point energy and the tunneling splitting of malonaldehyde using a recently published potential energy surface[Y. Wang, B. J. Braams, J. M. Bowman, S. Carter, and D. P. Tew,J. Chem. Phys.128,224314(2008)]are reported. The potential energy surface has been approximated by a modified version of the n-mode representation and careful convergence check has been performed to ensure accurate results. The obtained value for the splitting (23.4 cm1) is in acceptable agreement with the experimental value of 21.583 cm1. The computed zero-point-energy is 14670 cm1which is lower than previous results of Wanget al., but likely to be about 4 cm1too low because of shortcomings of the n-mode representation of the potential. The energies reported in this abstract contain a correction to account for neglected vibrational angular momentum terms.
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DOI：
10.1063/1.3600343
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年份：
2011
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