Computational chemistry of the silicon nitride surface. 1. Water,ammonia, and water-ammonia complex |
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Authors: | N V Goncharova E A Nikitina V D Khavryuchenko E F Sheka |
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Abstract: | This paper deals with computational modeling of structure and properties of the silicon nitride surface zone using combined
computational and real experiments. The computational experiment implies quantum chemical calculations of structure and vibrational
spectra of polyatomic clusters. The real experiment suggests measurement and analysis of vibrational spectra. For quantum
chemical calculations, semiempirical methods (MNDO and AM1) were chosen. In most calculations, the MNDO/H method was preferred
because of the presence of many H-bonds in the surface zone. For verification of calculations, we calculated the structures
and vibrational spectra of water and ammonia molecules and the water-ammonia complex and compared the results with experimental
and ab initio (extended basis) data; MNDO/H proved to be an optimal method giving reliable results.
Russian Peoples' Friendship University. Translated fromZhurnal Strukturnoi Khimii, Vol. 36, No. 1, pp. 58–69, January–February, 1995.
Translated by L. Smolina |
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