The bond additivity of Compton profiles and momentum densities for simple molecules. I. Compton profilesa)
| Autor: | Aurora Kostyla, Paul E. Cade, W.H. Henneker |
|---|---|
| Rok vydání: | 1979 |
| Předmět: |
chemistry.chemical_classification
Double bond Basis (linear algebra) Astrophysics::High Energy Astrophysical Phenomena Inorganic chemistry Polyatomic ion Compton scattering General Physics and Astronomy Momentum chemistry Additive function Molecule Physical and Theoretical Chemistry Atomic physics Wave function |
| Zdroj: | The Journal of Chemical Physics. 70:3715-3725 |
| ISSN: | 1089-7690 0021-9606 |
| DOI: | 10.1063/1.437976 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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