Interactive web-based pointillist visualization of hydrogenic orbitals using jmol

Abstract

A Monte Carlo method is used to generate interactive pointillist displays of electron density in hydrogenic orbitals. The Web applet incorporating Jmol viewer allows for clear and accurate presentation of three-dimensional shapes and sizes of orbitals up to n = 5, where n is the principle quantum number. The obtained radial probability distributions can be compared with theoretical curves on two-dimensional plots. The applet also produces orbital cross sections and contour plots and their three-dimensional isometric projections, illustrating the standing-wave nature of the orbitals. The classical boundary surfaces with various predetermine cutoffs may also be displayed for size comparisons. Nodal surfaces are available for all displays. © 2012 The American Chemical Society and Division of Chemical Education, Inc.