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A Quantitative Analysis of the Role of Non-Bonded and Geminal Interactions in H2N-X Molecules

Fernando Bernardi ; Istituto Chimico »G. Ciamician« - Via Selmi 2, Universita di Bologna, Italy
Andrea Bottoni ; Istituto Chimico »G. Ciamician« - Via Selmi 2, Universita di Bologna, Italy
Glauco Tonachini ; Istituto di Chimica Organica - Via Bidone 36, Universita di Torino, Italy

Sažetak

In this paper we describe the results obtained in a qmmtitative
analysis of the role of the non-bonded and geminal interactions
in the molecules H2N--X with X = H, F, Cl, OH, SH. The analysis
is performed in the framework of ab initio SCF-MO computations
and the energy effects associated with the various types of orbital
interactions me estimated using either a total energy approach or
a quantitative PMO treatment. The energy effects of the non-
bonded and geminal interactions are computed separately, using
a suitable set of fragment orbitals. It is found that both types of
interactions are important to determine the inversion ba the geminal interactions playing the largest effect. It is also found
that to rationalize the trend of the inversion barriers we have to
include also the repulsive effects associated with th

Ključne riječi

Hrčak ID:

194064

URI

https://hrcak.srce.hr/194064

Datum izdavanja:

14.1.1985.

Posjeta: 668 *