Molecular Momentum Distributions and Compton Profiles. II. Localized Orbital Transferability and Hydrocarbons

Abstract

Momentum distributions, expectation values, and Compton profiles are calculated for methane, ethane, ethylene, acetylene, methyl acetylene, trans‐butadiene, cyclopropane, and benzene by transforming SCF wavefunctions from position space to momentum space. Agreement with available experimental profiles is found to be somewhat better than for earlier calculations. Distributions and profiles for localized molecular orbitals (LMO's) in hydrocarbons are computed and are found to show a high degree of transferability. With the addition of LMO distributions and profiles representing various functional groups, formulas are given for predicting the distributions and profiles of several homologous series of organic molecules. The problem of quantitatively comparing similar profiles is discussed briefly.