1971
DOI: 10.1107/s0567739471001049
|View full text |Cite
|
Sign up to set email alerts
|

X-ray scattering and the chemical bond in N2and CN

Abstract: X-ray scattering from the chemical bond within Nz and CN-has been studied in detail. Differences in scattering from these systems, derived from bonding and non-bonding models, are characterized by R values of ~ 0.04. Partitioning of the scattering into core and valence electron parts clearly demonstrates that the bonding effects are completely situated in the valence electron structure of the systems. Therefore, new evidence has been contributed to support valence structure analysis methods presently employed … Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
2
1
1
1

Citation Types

0
8
0

Year Published

1975
1975
1990
1990

Publication Types

Select...
7
2

Relationship

0
9

Authors

Journals

citations
Cited by 17 publications
(8 citation statements)
references
References 4 publications
0
8
0
Order By: Relevance
“…The first summation represents the distribution of the valence electrons using the assumption that the core electrons are unperturbed by bonding effects, a limitation which seems well justified within the resolution of the diffraction experiment. 15 The second summation more commonly used in crystallography corresponds to the deformation of the electron density of the pro molecule (i.e., the assembly of spherical atoms placed at the atomic positions) upon molecule formation. For both summations unbiased estimates of the nuclear coordinates and thermal vibration parameters are desirable.…”
Section: Resultsmentioning
confidence: 99%
“…The first summation represents the distribution of the valence electrons using the assumption that the core electrons are unperturbed by bonding effects, a limitation which seems well justified within the resolution of the diffraction experiment. 15 The second summation more commonly used in crystallography corresponds to the deformation of the electron density of the pro molecule (i.e., the assembly of spherical atoms placed at the atomic positions) upon molecule formation. For both summations unbiased estimates of the nuclear coordinates and thermal vibration parameters are desirable.…”
Section: Resultsmentioning
confidence: 99%
“…The effects on reflned atomic parameters caused by deviations from the spherical atom model were studied by refinements with data from distinct shells of reciprocal space (Stewart, 1968;Groenewegen et al, 1971). Table 3 summarizes some of these refinements.…”
Section: Methodsmentioning
confidence: 99%
“…The significance of "core polarization" is a question still to be resolved, 33,40,41 and it is important to note that the answer may well depend on the definition of the atomic cores." Thus, if the atomic and molecular cores are defined in terms of those localized molecular orbitals" which maximize the intra-orbital Coulomb repulsion while minimizing the inter-orbital repulsions, the "core polarization" may be significantly reduced.…”
Section: Smith Price and Absar / Pictorial Representationmentioning
confidence: 99%