0000000000324182
AUTHOR
J. Gauss
showing 7 related works from this author
Rotational spectra of isotopic species of silyl fluoride. Part II: theoretical and empirical equilibrium structure
2010
Abstract The equilibrium structure of silyl fluoride, SiH 3 F, has been reinvestigated using both theoretical and experimental data. With respect to the former, quantum-chemical calculations at the coupled-cluster level have been employed together with extrapolation to the basis set limit, consideration of higher excitations in the cluster operator, and inclusion of core correlation as well as relativistic corrections ( r (Si–F) = 1.5911 A, r (Si–H) = 1.4695 A, and ∠FSiH = 108.30°). A semi-experimental equilibrium structure has been determined based on the available rotational constants for the various isotopic species of silyl fluoride ( 28 SiH 3 F, 28 SiD 3 F, 29 SiH 3 F, 29 SiD 3 F, 30 S…
Basis-set extrapolation techniques for the accurate calculation of molecular equilibrium geometries using coupled-cluster theory
2006
To reduce remaining basis-set errors in the determination of molecular equilibrium geometries, a basis-set extrapolation (BSE) scheme is suggested for the forces used in geometry optimizations. The proposed BSE scheme is based on separating the Hartree-Fock and electron-correlation contributions and uses expressions obtained by straightforward differentiation of well established extrapolation formulas for energies when using basis sets from Dunning's hierarchy of correlation-consistent basis sets. Comparison with reference data obtained at the R12 coupled-cluster level [CCSD(T)-R12] demonstrates that BSE significantly accelerates the convergence to the basis-set limit, thus leading to impro…
ChemInform Abstract: Cyclic SiS2: A New Perspective on the Walsh Rules.
2012
Cyclic SiS2 is detected in the low-current dc discharge products of a mixture of SiH4 and H2S by Fourier transform microwave spectroscopy.
Rotational spectra of CF+and13CF+: accurate rest frequencies and spectroscopic parameters
2010
Context. The astrophysical relevance of the fluoromethylidynium ion and its importance for the interstellar chemistry of fluorine motivated the present laboratory spectroscopic investigation of both 12 CF + and the corresponding 13 C-containing isotopologue, 13 CF + . Aims. This investigation has been carried out to provide accurate rest frequencies for future (radioastronomical) observations, to improve the accuracy of the values for the spectroscopic parameters available in the literature for CF + , and to provide them for the first time for 13 CF + . Methods. Rotational spectra of CF + and 13 CF + were recorded in the millimeter- and submillimeter-wave frequency ranges. Their investigati…
Rotational spectra of isotopic species of silyl fluoride. Part I: Lamb-dip measurements and quantum-chemical calculations
2010
The Lamb-dip technique has been employed for recording the rotational spectra of three isotopic species of silyl fluoride, namely (28)SiH3F, (29)SiH3F, and (30)SiH3F, in order to improve the knowledge of their spectro- scopic parameters as well as to try to resolve their hyperfine structure. High-level quantum-chemical computations using state-of-the-art coupled-cluster techniques together with core-polarized correla- tion-consistent basis sets have been employed to provide reliable reference values for the hyperfine parameters involved and have been used to guide the experimental investigation. Analysis of the exper- imental spectra allowed to improve the accuracy of the known spectroscopi…
CCDC 160389: Experimental Crystal Structure Determination
2002
Related Article: W.Uhl, F.Breher, A.Mbonimana, J.Gauss, D.Haase, A.Lutzen, W.Saak|2001|Eur.J.Inorg.Chem.||3059|doi:10.1002/1099-0682(200112)2001:12<3059::AID-EJIC3059>3.0.CO;2-Z
CCDC 160388: Experimental Crystal Structure Determination
2002
Related Article: W.Uhl, F.Breher, A.Mbonimana, J.Gauss, D.Haase, A.Lutzen, W.Saak|2001|Eur.J.Inorg.Chem.||3059|doi:10.1002/1099-0682(200112)2001:12<3059::AID-EJIC3059>3.0.CO;2-Z