Gaussian process model for extrapolation of scattering observables for complex molecules: From benzene to benzonitrile
- Department of Chemistry, University of British Columbia, Vancouver, British Columbia V6T 1Z1 (Canada)
- Department of Earth and Ocean Sciences, University of British Columbia, Vancouver, British Columbia V6T 1Z1 (Canada)
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} 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.
- OSTI ID:
- 22493118
- Journal Information:
- Journal of Chemical Physics, Vol. 143, Issue 15; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
Similar Records
Propensity rules for rotationally inelastic collisions of symmetric top molecules or linear polyatomic molecules with structureless atoms
Crossed molecular beam studies of substitution and exchange reactions. [F + C/sub 2/H/sub 4/; Br + R-Cl (R = aromatic); Br + C/sub 2/H/sub 2/Cl/sub 2/; CH/sub 3/ radical + iodoalkanes]