Using Hessian update formulae to construct modified Shepard interpolated potential energy surfaces: Application to vibrating surface atoms
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چکیده
منابع مشابه
Using Hessian update formulae to construct modified Shepard interpolated potential energy surfaces: application to vibrating surface atoms.
Modified Shepard interpolation based on second order Taylor series expansions has proven to be a flexible tool for constructing potential energy surfaces in a range of situations. Extending this to gas-surface dynamics where surface atoms are allowed to move represents a substantial increase in the dimensionality of the problem, reflected in a dramatic increase in the computational cost of the ...
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A new formulation of modified Shepard interpolation of potential energy surface data for gas-surface reactions has been developed. The approach has been formulated for monoatomic or polyatomic adsorbates interacting with crystalline solid surfaces of any plane group symmetry. The interpolation obeys the two dimensional translational periodicity and plane group symmetry of the solid surface by c...
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QCT calculations were performed to study the behavior of energized NH2OH formed by association collision of NH2 radical with OH radical. A potential energy surface that describes the behavior of the title reaction has been constructed by interpolation of ab initio data. H2O, HON, HNO, NH3, O, H2NO, cis or trans-HONH, and H products and two vibrationally energized NH2OH and NH3O adducts were obs...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2014
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4868637