Integrated spatial electron populations in molecules: The electron projection function

分子中电子空间分布的积分:电子投影函数

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Abstract

A "projection function," P(x,z), is defined as the partial integral of the molecular electron density, rho(x,y,z), over the region -infinity < y < +infinity. The projection provides a three-dimensional representation of molecular electron distributions. Chemically useful information can be discerned from graphical displays in either perspective plot or contour format. Numerical integration of the function gives the integrated spatial electron population for any region of interest. The use of the projection function and difference functions is exemplified by application to acetaldehyde.

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