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Title: Gaussian process model for extrapolation of scattering observables for complex molecules: From benzene to benzonitrile

We consider a problem of extrapolating the collision properties of a large polyatomic molecule A–H to make predictions of the dynamical properties for another molecule related to A–H by the substitution of the H atom with a small molecular group X, without explicitly computing the potential energy surface for A–X. We assume that the effect of the −H →−X substitution is embodied in a multidimensional function with unknown parameters characterizing the change of the potential energy surface. We propose to apply the Gaussian Process model to determine the dependence of the dynamical observables on the unknown parameters. This can be used to produce an interval of the observable values which corresponds to physical variations of the potential parameters. We show that the Gaussian Process model combined with classical trajectory calculations can be used to obtain the dependence of the cross sections for collisions of C{sub 6}H{sub 5}CN with He on the unknown parameters describing the interaction of the He atom with the CN fragment of the molecule. The unknown parameters are then varied within physically reasonable ranges to produce a prediction uncertainty of the cross sections. The results are normalized to the cross sections for He — C{sub 6}H{sub 6}more » collisions obtained from quantum scattering calculations in order to provide a prediction interval of the thermally averaged cross sections for collisions of C{sub 6}H{sub 5}CN with He.« less
Authors:
;  [1] ;  [2]
  1. Department of Chemistry, University of British Columbia, Vancouver, British Columbia V6T 1Z1 (Canada)
  2. Department of Earth and Ocean Sciences, University of British Columbia, Vancouver, British Columbia V6T 1Z1 (Canada)
Publication Date:
OSTI Identifier:
22493118
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 15; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; BENZENE; COLLISIONS; CROSS SECTIONS; EXTRAPOLATION; GAUSSIAN PROCESSES; HELIUM; HYDROGEN; INTERACTIONS; MOLECULES; POTENTIAL ENERGY; SCATTERING