ISSN:
1434-6079
Keywords:
31.20.T
;
35.20.J
Source:
Springer Online Journal Archives 1860-2000
Topics:
Physics
Notes:
Abstract Various ABC (A, B=N, P; C=O, S) structures with 16 valence clectrons in a linear and cyclic geometry, together with the corresponding transition states for interconversion, are evaluated by means of quantum chemical calculations at an ab initio double-ζ level and with inclusion of electron correlation treatment. The stability of cyclic structures comes to the fore with increasing substitution of the ABC systems by third row elements. Hence in contrast to N2O its higher element congener P2S is more stable in a cyclic structure rather than a linear arrangement of atoms. In the linear ABC systems where either A or B is constituted from the third row of the periodic table of elements, the heavier element is always terminal rather than than central. This effect and the preference for cyclic rather than linear structures is the consequence oforbital nonhybridization as outlined in a previous publication.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01398895
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