Authors:
Narayan C. Bera,Subhendu Sarkar,Sourashis Sarkar,Partha Sarathi Majumdar,Indranil Bhattacharyya,DOI NO:
https://doi.org/10.26782/jmcms.2026.08.00005Keywords:
Structure; Stability; Isomerization; Dissociation; Density Functional and ab initio methods; RSiN; RNSi,Abstract
Structure, stability, and dissociation of HBeSiN, HOSiN, HSSiN, and their isomers HBeNSi, HONSi, and HSNSi have been studied in detail using density functional ωB97X-D, M062X, and ab initio MP2, CCSD and CCSD(T) methods. After dissociation of HBeNSi, HONSi, HSNSi, and their isomers, the fragmented atoms have been considered to be either in their ground state or in their valence excited state in various dissociation channels. Only allowed dissociations of these molecules are considered. Various dissociation channels of HBeNSi, HONSi, HSNSi and their isomers have been explored, and an interesting trend has been observed for the dissociation of stable isomers HBeNSi, HOSiN and HSNSi and less stable isomers HBeSiN, HONSi and HSSiN. The effects of substituents on their structural properties, PES for isomerization of RSiN RNSi along with their heat of formation, have been calculated using the G3 and G3B3LYP methods. The calculated results agree very well with the available theoretical values.Refference:
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