Ab initio Compton maps of small molecules
作者： VIKTOR N. STAROVEROV , ERNEST R. DAVIDSON
DOI: 10.1080/00268970010007299
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摘要: A closed form expression for the evaluation of directional Compton profiles (DCP) from position space one-electron reduced density matrix expanded in Cartesian Gaussian basis functions is presented. The map, i.e. a two-dimensional contour plot DCP function J(q) selected plane, introduce as convenient method describing Examples theoretical maps are given hydrogen molecule ion (both ground and excited states), water, ammonia, ethylene 1A1 methylene molecules their states. generated with Hartree-Fock, configuration interaction functional theory methods compared.
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