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Coming to grips with N-H..N bonds. 2. Homocorrelations between parameters deriving from the electron density at the bond critical point

Authors :
Knop, Osvald
Rankin, Kathryn N.
Boyd, Russell J.
Source :
Journal of Physical Chemistry A. Jan 16, 2003, Vol. 107 Issue 2, p272, 13 p.
Publication Year :
2003

Abstract

The equilibrium geometries at 54 small molecules containing linear or near-linear N-H..N bonds (sample M) are optimized at the MP2/6-31G(d,p) level and the values of p' and p' of the parameters p(sub c) at the bond-critical points(p' in the N-H, p' in the H..N bond) are compounded from the results of the optimizations.

Details

Language :
English
ISSN :
10895639
Volume :
107
Issue :
2
Database :
Gale General OneFile
Journal :
Journal of Physical Chemistry A
Publication Type :
Academic Journal
Accession number :
edsgcl.125034309