TY - JOUR
T1 - H 2S⋯Ag-I synthesized by a laser-ablation method and identified by its rotational spectrum
AU - Riaz, Sef Z.
AU - Stephens, Susanna L.
AU - Mizukami, Wataru
AU - Tew, David P.
AU - Walker, Nicholas R.
AU - Legon, Anthony C.
N1 - Funding Information:
The authors thank the Engineering and Physical Sciences Research Council (UK) for a postgraduate studentship awarded to S.L.S. and project funding (EP/G026424/1). N.R.W. and D.P.T. thank the Royal Society for University Research Fellowships. A.C.L. thanks the Leverhulme Trust for an Emeritus Fellowship and the University of Bristol for a Senior Research Fellowship. S.Z.R. thanks the Nuffield Foundation for a Science Bursary and W.M thanks the Canon Foundation for financial support. The authors are grateful to Professor Frederick R. Manby for greatly facilitating the calculation of electric field gradients. Appendix A
PY - 2012/4/2
Y1 - 2012/4/2
N2 - H 2S-Ag-I was synthesised by a laser-ablation technique and characterised, both by ab initio calculations at the CCSD(T)(F12) level of theory and by rotational spectroscopy. The configuration at S is rigidly pyramidal, with no inversion on the microwave timescale. The experimental geometry [r 0(S-Ag) = 2.4228(18) , r 0(Ag-I) = 2.5416(9) , 0 = 78.94(7)°] is in good agreement with that [r e(S-Ag) = 2.417 , r e(Ag-I) = 2.554 , e = 77.0°] calculated ab initio. The angular geometry of H 2S-Ag-I is isomorphic with those of other members of the series H 2S-Ag-X and with their hydrogen-bonded and halogen-bonded analogues H 2S⋯HX and H 2S⋯XY, respectively.
AB - H 2S-Ag-I was synthesised by a laser-ablation technique and characterised, both by ab initio calculations at the CCSD(T)(F12) level of theory and by rotational spectroscopy. The configuration at S is rigidly pyramidal, with no inversion on the microwave timescale. The experimental geometry [r 0(S-Ag) = 2.4228(18) , r 0(Ag-I) = 2.5416(9) , 0 = 78.94(7)°] is in good agreement with that [r e(S-Ag) = 2.417 , r e(Ag-I) = 2.554 , e = 77.0°] calculated ab initio. The angular geometry of H 2S-Ag-I is isomorphic with those of other members of the series H 2S-Ag-X and with their hydrogen-bonded and halogen-bonded analogues H 2S⋯HX and H 2S⋯XY, respectively.
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U2 - 10.1016/j.cplett.2012.01.064
DO - 10.1016/j.cplett.2012.01.064
M3 - Article
AN - SCOPUS:84858749187
SN - 0009-2614
VL - 531
SP - 1
EP - 5
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -