Infrared matrix isolation and ab initio studies on isothiocyanic acid HNCS and its complexes with nitrogen and xenon

M Wierzejewska, R Wieczorek

Index: Wierzejewska, Maria; Wieczorek, Robert Chemical Physics, 2003 , vol. 287, # 1-2 p. 169 - 181

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Citation Number: 31

Abstract

The isothiocyanic acid HNCS (DNCS) and its complexes with nitrogen and xenon have been studied experimentally by FTIR matrix isolation technique and computationally with the use of ab initio calculations at the MP2 level. The spectra show that HNCS (DNCS) interacts specifically with nitrogen forming 1: 1 hydrogen bonded complex in argon matrix while non- hydrogen bonded structure is probably formed in solid xenon. Two stable minima were ...