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- W4367668468 abstract "We developed an approximate method for quantum reaction dynamics simulations, namely, a structure-based Gaussian (SBG) expansion approach, where SBG bases for the expansion of the wave function Ψ, expressed by a product of single-atom Cartesian Gaussians centered at the positions of respective nuclei, are mainly placed around critical structures on reaction pathways such as on the intrinsic reaction coordinate (IRC) through a transition state. In the present approach, the “pseudo-lattice points” at which SBGs are deployed are selected in a perturbative manner so as to make moderate the expansion length. We first applied the SBG idea to a two-dimensional quadruple-well model and obtained accurate tunneling splitting values between the lowest four states. We then applied it to hydrogen tunneling in malonaldehyde and achieved a tunneling splitting of 27.1 cm–1 with only 875 SBGs at the MP2/6-31G(d,p) level of theory, in good agreement with 25 cm–1 by the more elaborate multiconfiguration time-dependent Hartree method. Reasonable results were also obtained for singly and doubly deuterated malonaldehyde. We analyzed the tunneling states by utilizing expansion coefficients of individual SBGs and found that 40–45% of the SBGs in Ψ are nonplanar structures and SBGs away from the IRC contribute a little to hydrogen transfer." @default.
- W4367668468 created "2023-05-03" @default.
- W4367668468 creator A5013427487 @default.
- W4367668468 creator A5020294120 @default.
- W4367668468 creator A5039353254 @default.
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- W4367668468 date "2023-05-02" @default.
- W4367668468 modified "2023-10-15" @default.
- W4367668468 title "A Structure-Based Gaussian Expansion for Quantum Reaction Dynamics in Molecules: Application to Hydrogen Tunneling in Malonaldehyde" @default.
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