Femtosecond degenerate four-wave mixing of carbon disulfide: high-accuracy rotational constants

The Journal of Chemical Physics
Dominique S KummliSamuel Leutwyler

Abstract

Femtosecond degenerate four-wave mixing (fs-DFWM) rotational coherence spectroscopy (RCS) has been used to determine the rotational and centrifugal distortion constants of the 00 (0)0 ground and 01 (1)0 vibrationally excited states of gas-phase CS(2). RCS transients were recorded over the 0-3300 ps optical delay range, allowing the observation of 87 recurrences. The fits yield rotational constants B(00 (0)0)=3.271 549 2(18) GHz for (12)C(32)S(2) and B(00 (0)0)=3.175 06(21) GHz for the (12)C(32)S(34)S isotopomer. The rotational constants of the degenerate 01 (1)0 bending level of (12)C(32)S(2) are B(01 (1)0)=3.276 72(40) and 3.279 03(40) GHz for the e and f substrates, respectively. These fs-DFWM rotational constants are ten times more accurate than those obtained by CO(2) laser/microwave heterodyne measurements and are comparable to those obtained by high-resolution Fourier transform infrared spectroscopy. Ab initio calculations were performed at two levels, second-order Moller-Plesset theory and coupled-cluster singles, doubles, and iterative triples [CCSD(T)]. The equilibrium and vibrationally averaged C=S distances were calculated using large Dunning basis sets. An extrapolation procedure combining the ab initio rotational c...Continue Reading

References

Aug 20, 2005·The Journal of Chemical Physics·Dominique S KummliSamuel Leutwyler
Nov 19, 2005·The Journal of Chemical Physics·Sonia CorianiPoul Jørgensen
Nov 1, 1984·Optics Letters·G Yang, Y R Shen

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Citations

Oct 6, 2011·The Journal of Physical Chemistry. a·Georges BrüggerSamuel Leutwyler
Feb 22, 2013·The Journal of Physical Chemistry. a·Jean DemaisonHeinz Dieter Rudolph
Jul 9, 2011·Science·Christian SchröterThomas Schultz
Mar 25, 2014·The Journal of Chemical Physics·James BrownRichard Dawes
Dec 28, 2006·The Journal of Chemical Physics·Dave TownsendAlbert Stolow
Oct 24, 2014·The Journal of Physical Chemistry. a·Attila G CsászárHeinz Dieter Rudolph
Dec 4, 2012·The Journal of Physical Chemistry. a·Ekadashi PradhanAlex Brown
Apr 29, 2018·Proceedings of the National Academy of Sciences of the United States of America·Christian SchröterThomas Schultz
Jan 30, 2020·Physical Chemistry Chemical Physics : PCCP·Adam S ChatterleyHenrik Stapelfeldt
Aug 17, 2018·The Journal of Chemical Physics·Tarek TrabelsiJoseph S Francisco
Sep 28, 2017·The Journal of Physical Chemistry Letters·Dina RosenbergSharly Fleischer
Oct 26, 2007·The Journal of Physical Chemistry. a·Dominique S KummliSamuel Leutwyler

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