Permutationally invariant polynomial potential energy surfaces for tropolone and H and D atom tunneling dynamics

The Journal of Chemical Physics
Paul L HoustonJoel M Bowman

Abstract

We report permutationally invariant polynomial (PIP) fits to energies and gradients for 15-atom tropolone. These include standard, augmented, and fragmented PIP bases. Approximately, 6600 energies and their associated gradients are obtained from direct-dynamics calculations using DFT/B3LYP/6-31+G(d) supplemented by grid calculations spanning an energy range up to roughly 35 000 cm-1. Three fragmentation schemes are investigated with respect to efficiency and fit precision. In addition, several fits are done with reduced weight for gradient data relative to energies. These do result in more precision for the H-transfer barrier height. The properties of the fits such as stationary points, harmonic frequencies, and the barrier to H-atom transfer are reported and compared to direct calculations. A previous 1D model is used to obtain the tunneling splitting for the ground vibrational state and qualitative predictions for excited vibrational states. This model is applied to numerous fits with different barrier heights and then used to extrapolate the H and D atom tunneling splittings to values at the CCSD(T)-F12 barrier. The extrapolated values are 2.3 and 0.14 cm-1, respectively for H and D. These are about a factor of two larger th...Continue Reading

References

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Jun 6, 2018·The Journal of Chemical Physics·Jeremy O Richardson
May 3, 2019·Journal of Chemical Theory and Computation·Oliver T Unke, Markus Meuwly
Mar 28, 2020·Journal of Chemical Theory and Computation·Riccardo ConteJoel M Bowman
May 1, 2020·Journal of Chemical Theory and Computation·Timothy A H Burd, David C Clary

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Citations

Sep 25, 2020·Physical Chemistry Chemical Physics : PCCP·Chen QuJoel M Bowman
May 5, 2021·The Journal of Chemical Physics·Michele CeriottiO Anatole von Lilienfeld
Nov 17, 2020·The Journal of Physical Chemistry Letters·Qi Yu, Sharon Hammes-Schiffer
Sep 17, 2021·The Journal of Physical Chemistry Letters·Daniel R MobergMichael J Davis
Oct 19, 2021·The Journal of Physical Chemistry Letters·Apurba NandiJoel M Bowman

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