Related Experiment Video
Updated: Aug 25, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Constructing multidimensional molecular potential energy surfaces from ab initio data
T Hollebeek1, T S Ho, H Rabitz
1Department of Chemistry, Princeton University, Princeton, NJ 08544-1009, USA. tim@wfn-shop.princeton.edu
Abstract:
This paper describes the reproducing kernel Hilbert space (RKHS) method for constructing accurate, smooth, and efficient global potential energy surface (PES) representations for polyatomic systems using high-level ab initio data. The RKHS method provides a rigorous and effective framework for smooth multivariate interpolation of arbitrarily scattered data points and also for incorporating various physical requirements onto the PESs. Smoothness, permutation symmetry, and the asymptotic properties of polyatomic systems can be incorporated into the construction of reproducing kernels to render globally accurate PESs. Tensor products of one-dimensional generalized-spline-reproducing kernels are amenable to a fast algorithm, which makes a single evaluation of RKHS PESs essentially independent of the number of interpolated ab initio data points. This efficient implementation enables the study of the detailed dynamics of polyatomic systems based on high-quality RKHS PESs.
More Related Videos
Related Concept Videos
Molecular Geometry and Dipole Moments
Molecular Models
Predicting Molecular Geometry
Molecular Orbital Theory I
π Molecular Orbitals of 1,3-Butadiene
The simplest conjugated diene is 1,3-butadiene: a four-carbon system where each carbon is sp2-hybridized and has an unhybridized p orbital that contains an unpaired electron. According to molecular orbital theory, atomic orbitals combine to form molecular orbitals such that the number...
Newman Projections
The organic molecules rotate across the single bonds leading to numerous temporary three-dimensional structures of varying energy known as conformers.

