Abstract
The bond additivity of Compton profiles is theoretically explored for a sequence of linear polyatomic molecules. The Compton profiles of HCN, HNC, FCN, ClCN, NCCN, HCCCN; HCCH, FCCH, ClCCH, LiCCH; OCO, SCO, OCN−, SCN−, and NNO, using near Hartree–Fock wave functions of McLean and Yoshimine, forms the theoretical basis for this investigation. Two approaches are employed to examine bond additivity of Compton profiles. The first approach constructs the Compton profile of molecules in our repertory from others also in the list, checking for internal consistency and against the explicitly calculated result. The second approach defines bond Compton profiles and emphasizes internal consistency of bond profiles, JAB(q) calculated in various ways. The results are critically compared to previous theoretical and/or experimental bond Compton profiles.
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