Modified Shepard interpolation of gas-surface potential energy surfaces with strict plane group symmetry and

Terry J Frankcombe1, Michael A Collins, Dong H Zhang

  • 1Research School of Chemistry, Australian National University, ACT 0200, Australia. tjf@rsc.anu.edu.au

Related Concept Videos

Gauss's Law: Planar Symmetry01:27

Gauss's Law: Planar Symmetry

A planar symmetry of charge density is obtained when charges are uniformly spread over a large flat surface. In planar symmetry, all points in a plane parallel to the plane of charge are identical with respect to the charges. Suppose the plane of the charge distribution is the xy-plane, and the electric field at a space point P with coordinates (x, y, z) is to be determined. Since the charge density is the same at all (x, y) - coordinates in the z = 0 plane, by symmetry, the electric field at P...
Transformation of Plane Stress01:18

Transformation of Plane Stress

Studying stress transformation is essential in understanding how stress components within a material, like a cube under plane stress, change with rotation. This change is analyzed by considering a prismatic element within the cube. As the element rotates, the stress components acting on it—both normal and shearing stresses—change in magnitude and orientation. This change is quantified using trigonometric functions of the rotation angle, relating the forces acting on the rotated element's faces...
Thermal Sigmatropic Reactions: Overview01:16

Thermal Sigmatropic Reactions: Overview

Sigmatropic rearrangements are a class of pericyclic reactions in which a σ bond migrates from one part of a π system to another. These are intramolecular rearrangements where the total number of σ and π bonds remain unchanged.
Sigmatropic shifts are classified based on an order term [i, j ], where i and j indicate the number of atoms across which each end of the σ bond migrates. Below are examples of a [3,3] sigmatropic shift in 1,5-hexadiene, referred to as...
VSEPR Theory and the Basic Shapes02:52

VSEPR Theory and the Basic Shapes

Overview of VSEPR Theory
Plastic Deformations of Members with a Single Plane of Symmetry01:21

Plastic Deformations of Members with a Single Plane of Symmetry

When a structural member undergoes plastic deformation due to bending, it is crucial to understand the position of the neutral axis and the stress distribution. This member, characterized by a single plane of symmetry, exhibits a uniform stress distribution, with negative stress above the neutral axis and positive stress below. Notably, the neutral axis does not align with the centroid of the cross-section. This misalignment is typical in cases where the cross-section is not rectangular or...
Newman Projections02:06

Newman Projections

Different notations are used to represent the three-dimensional structure of molecules on two-dimensional surfaces. One of the most commonly used representations is the dash-wedge formula. The dashed wedges, solid wedges, and the plane lines indicate the groups situated behind the plane, coming out of the plane, and in the plane, respectively.
The organic molecules rotate across the single bonds leading to numerous temporary three-dimensional structures of varying energy known as conformers.