A study of H₂S ··· NO⁺ complex

Abstract

Interaction of nitrosonium cation with dihydrogen sulphide is analysed at the SCF level using Kitaura–Morokuma decomposition scheme. Equilibrium geometries, harmonic vibrational frequencies for the complex H₂S ··· NO⁺ are calculated at the CCSD(T) level using cc-pvtz and aug-cc-pvtz basis set. Gas-phase thermodynamics of the complexation to H₂S ··· NO⁺ is calculated for standard conditions as well as for conditions corresponding to the D-layer of the mesosphere. Thermodynamic stability of various isomers of NOH₂S⁺ is also investigated. Structural features distinguishing model harmonic IR spectra (MBPT(2)/cc-pvtz) for these isomers are compared and discussed.

Acknowledgement

Slovak Grant Agency VEGA, grant 1/0115/03, supported this work.

Notes

Dedicated to Prof. R. J. Bartlett on occasion of his 60th birthday.

Additional information

Notes on contributors

Ivan Černušák †

Dedicated to Prof. R. J. Bartlett on occasion of his 60th birthday.