H 2S⋯Ag-I synthesized by a laser-ablation method and identified by its rotational spectrum

Sef Z. Riaz, Susanna L. Stephens, Wataru Mizukami, David P. Tew, Nicholas R. Walker, Anthony C. Legon

Research output: Contribution to journalArticle

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Abstract

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.

Original languageEnglish
Pages (from-to)1-5
Number of pages5
JournalChemical Physics Letters
Volume531
DOIs
Publication statusPublished - Apr 2 2012

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rotational spectra
Laser ablation
laser ablation
Halogens
Geometry
geometry
halogens
Hydrogen
Microwaves
Spectroscopy
analogs
inversions
microwaves
hydrogen
configurations
spectroscopy

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

H 2S⋯Ag-I synthesized by a laser-ablation method and identified by its rotational spectrum. / Riaz, Sef Z.; Stephens, Susanna L.; Mizukami, Wataru; Tew, David P.; Walker, Nicholas R.; Legon, Anthony C.

In: Chemical Physics Letters, Vol. 531, 02.04.2012, p. 1-5.

Research output: Contribution to journalArticle

Riaz, Sef Z. ; Stephens, Susanna L. ; Mizukami, Wataru ; Tew, David P. ; Walker, Nicholas R. ; Legon, Anthony C. / H 2S⋯Ag-I synthesized by a laser-ablation method and identified by its rotational spectrum. In: Chemical Physics Letters. 2012 ; Vol. 531. pp. 1-5.
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AU - Stephens, Susanna L.

AU - Mizukami, Wataru

AU - Tew, David P.

AU - Walker, Nicholas R.

AU - Legon, Anthony C.

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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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