(Received: December 14, 2006; Accepted for publication: May 8, 2007; Published on Web: July 6, 2007)
We have developed the visualization system MOOTIC that enables real-time observation of changes of molecular orbitals along the reaction coordinate or the nuclear displacement coordinate. Variation of the iso-surface of a molecular orbital is also visualized. In our system, a fast rendering method is implemented to display the iso-surface by interpolating a pair of voxel data sets similarly to the keyframe animation, which is an image generation method to blend a pair of key frame images into the interpolated frame. In advance, a series of voxel data sets are constructed by changing the nuclear coordinate, called the key position. We give examples of visualization on a Microsoft Windows platform. They are inner nodal regions of the 2sg virtual orbital of the hydrogen molecule and changes of molecular orbitals occur through bond elongation (carbon monoxide) / bond rotation (protonated Schiff base of retinal). The number of inner nodal regions is useful to characterize molecular orbitals.
Keywords: Molecular orbital, Electron density cloud, Scientific visualization, Volume rendering, Real-time computer graphics
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