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  • 1
    Electronic Resource
    Electronic Resource
    Noble gas–metal chemical bonding? The microwave spectra, structures, and hyperfine constants of Ar–CuX(X=F, Cl, Br) (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 9363-9374 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The rotational spectra of the complexes Ar–CuF, Ar–CuCl, and Ar–CuBr have been observed in the frequency range 5–22 GHz using a pulsed-jet cavity Fourier transform microwave spectrometer. All the complexes are linear and rather rigid in the ground vibrational state, with the Ar–Cu stretching frequency estimated as ∼200 cm−1. Isotopic data have been used to calculate an r0 structure for Ar–CuF, while for Ar–CuCl and Ar–CuBr partial substitution structures have also been obtained. To reduce zero-point vibrational effects a double substitution method (rd) has also been employed to calculate the structures of Ar–CuCl and Ar–CuBr. The Ar–Cu distance has been found to be rather short and to range from 2.22 Å in Ar–CuF to 2.30 Å in Ar–CuBr. Ab initio calculations at the MP2 level of theory model the geometries and stretching frequencies well and predict an Ar–Cu bond energy in Ar–CuF of ∼47.3 kJ mol−1. Large changes in the Cu nuclear quadrupole coupling constant on complex formation show that extensive charge rearrangement occurs upon formation of the complexes. This, in conjunction with the sizable dissociation energy, suggests that the Ar–Cu bonds in these complexes are weakly covalent. The rotational spectrum of CuF has also been reinvestigated to improve the hyperfine constants. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481557
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  • 2
    Electronic Resource
    Electronic Resource
    Investigation of the pure rotational spectrum of magnesium monobromide by Fourier transform microwave spectroscopy (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 9835-9841 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The pure rotational spectrum of the free radical MgBr has been measured in its 2Σ+ ground electronic state by Fourier transform microwave spectroscopy. Transitions have been observed for both 24Mg79Br and 24Mg81Br in the v=0 and v=1 vibrational states. Rotational and centrifugal distortion constants have been determined for each isotopomer in each vibrational state. Equilibrium rotational constants have been calculated and an accurate equilibrium bond length has been determined. Spin-rotation constants, for both the unpaired electron and the bromine nuclei, have been calculated along with magnetic and nuclear quadrupole hyperfine constants for the bromine nuclei. From these constants, the electronic structure of MgBr has been investigated and comparisons have been made to similar compounds. The unpaired electron spin density on the bromine nucleus has been found to be very small, suggesting that this is a very ionic compound. However, the Mg–Br bond has been found to have more covalent character than the bond in other alkaline earth monobromides. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.475280
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  • 3
    Electronic Resource
    Electronic Resource
    Fourier-transform microwave spectrum, structure, harmonic force field, and hyperfine constants of sulfur chloride fluoride, ClSF (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 10037-10047 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The rotational spectrum of sulfur choride fluoride, ClSF, has been observed for the first time in the frequency range 8–26 GHz by means of a pulsed molecular jet Fourier-transform microwave spectrometer. The unstable sample molecule has been prepared using a pulsed electrical discharge in jets containing a mixture of SF6 and SCl2 in Ne. Besides the parent species 35Cl32S19F, the isotopomers 37Cl32S19F and 35Cl34S19F could be observed in natural abundance. Rotational constants and quartic centrifugal distortion constants as well as nuclear quadrupole coupling constants due to 35Cl and 37Cl and spin–rotation constants due to 35Cl, 37Cl, and 19F are given. The data were used for the determination of r0, rΔP, rs structural parameters. Additionally, the new data were used for the refinement of the molecular harmonic force field. Results from those harmonic force field calculations were applied in the evaluation of the ground-state average structure, rz, and the estimation of the equilibrium structure, re. The rs structure is r(SF)=160.653(162) pm, r(SCl)=199.437(65) pm, and (angle)(ClSF)=100.732(81)°. The diagonal elements of the 35Cl/37Cl quadrupole coupling tensors have been obtained, and are interpreted in terms of the bonding at 35Cl/37Cl. Negative 19F spin–rotation constants suggest a close analogy of the electronic structures of ClSF and SF2. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474061
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  • 4
    Electronic Resource
    Electronic Resource
    The microwave spectra and structures of Ar–AgX (X=F,Cl,Br) (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 1321-1329 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The rotational spectra of the complexes Ar–AgF, Ar–AgCl, and Ar–AgBr have been observed in the frequency range 6–20 GHz using a pulsed jet cavity Fourier transform microwave spectrometer. All the complexes are linear and rather rigid in the ground vibrational state, with the Ar–Ag stretching frequency estimated as ∼140 cm−1. Isotopic data have been used to calculate an r0 structure for Ar–AgF, while for Ar–AgCl and Ar–AgBr partial substitution structures have also been obtained. To reduce zero-point vibrational effects a double substitution method (rd) was employed to calculate the structures of Ar–AgCl and Ar–AgBr. The Ar–Ag bond distance has been found to be rather short and to range from 2.56 Å in Ar–AgF to 2.64 Å in Ar–AgBr. Ab initio MP2 and density functional theory calculations for Ar–AgF and Ar–AgCl model the geometries and stretching frequency well, and predict an Ar–Ag bond energy in Ar–AgF of ∼23 kJ mol−1. These results indicate that the Ar–AgX complexes are more strongly bound than typical van der Waals complexes. Analysis of the halogen nuclear quadrupole coupling constants was unable to confirm whether extensive electron rearrangement occurs upon formation of the complexes. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480684
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  • 5
    Electronic Resource
    Electronic Resource
    Rotational spectra and hyperfine constants of ZrO and ZrS (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 10715-10724 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The pure rotational spectra of ZrO and ZrS have been recorded using cavity Fourier transform microwave spectroscopy in the frequency range 9–26 GHz. The molecules were generated by laser ablation of a solid Zr rod in the presence of 0.05% of O2 or H2S, respectively, in either argon or neon. Rotational spectra of five previously unobserved isotopomers of ZrO in the X 1Σ+ state have been measured. Spectra for all five Zr32S isotopomers and for the 90Zr34S isotopomer in natural abundance have also been measured; this is the first report of pure rotational transitions for ZrS. Transitions in several excited vibrational states were also measured for the most abundant isotopomers of both species. Atomic mass-dependent Born–Oppenheimer breakdown correction terms were determined by fitting the data obtained for each molecule to a Dunham-like expression. Values for the equilibrium bond lengths of the two species were also calculated from the results of these fits. For both the 91Zr32S and 91Zr16O isotopomers, nuclear hyperfine structure due to the zirconium nucleus was observed and values for eQq0(91Zr) and CI(91Zr) have been determined. A rotational transition in the low lying a 3Δ state of ZrS has also been observed. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479014
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  • 6
    Electronic Resource
    Electronic Resource
    19F spin-rotation constants and shielding tensor of sulphur difluoride from its microwave spectrum (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 6916-6922 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The microwave spectrum of the unstable molecule sulphur difluoride, SF2, prepared via a pulsed electric discharge in an SF6/OCS mixture, has been measured using a pulsed jet cavity Fourier transform spectrometer. 19F hyperfine structure has been resolved, and unusually small, negative values have been determined for two of the spin-rotation coupling constants. These constants have been used to calculate the 19F principal inertial axis nuclear shielding components; the determined paramagnetic shieldings are also unusual and produce a large positive average shielding, σav. The shieldings have been compared with the corresponding constants obtained for OF2, SiF2, and GeF2. The results for SF2 are consistent with values determined from earlier NMR experiments and ab initio calculations. The origin of the unusual shieldings has been found, and is discussed, using a semi-quantitative model, in terms of the geometry and the electronic energy level structure of the molecule. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.473716
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  • 7
    Electronic Resource
    Electronic Resource
    The pure rotational spectrum of yttrium monobromide (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 5439-5445 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The pure rotational spectrum of the X 1Σ+ ground electronic state of yttrium monobromide has been measured. This is the first high-resolution spectrum recorded for this molecule. Transitions in the ground and first excited vibrational states have been measured for both the Y79Br and Y81Br isotopomers. Equilibrium rotational parameters have been determined and an equilibrium bond distance has been calculated. Vibrational parameters have been estimated. Hyperfine structure due to the bromine nuclei has been observed and nuclear quadrupole and nuclear spin–rotation constants have been determined. These parameters have been used to investigate the ionic character of the Y–Br bond and comparisons have been made to several alkali and alkaline earth metal bromide species. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477162
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  • 8
    Electronic Resource
    Electronic Resource
    Rotational spectra of the mixed rare gas dimers Ne–Kr and Ar–Kr (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 2827-2833 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Pure rotational spectra of several isotopomeric species of the rare gas dimers Ne–Kr and Ar–Kr have been measured using a pulsed jet cavity microwave Fourier transform spectrometer. Equilibrium internuclear distances have been evaluated by taking advantage of the isotopic data, for both these dimers and three Xe-containing dimers, whose spectra were reported earlier [Jäger et al., J. Chem. Phys. 99, 919 (1993)]. The dipole moments have been estimated using the "π/2-pulse'' excitation condition. 83Kr nuclear quadrupole hyperfine structure has been observed in some rotational transitions of 20Ne–83Kr and of Ar–83Kr, and the corresponding quadrupole coupling constants have been derived. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470518
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  • 9
    Electronic Resource
    Electronic Resource
    Hyperfine constants of bromine and iodine monofluoride (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 577-583 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The J′−J″=1−0 rotational transitions of 79BrF, 81BrF, and IF have been reinvestigated in the ground and first excited vibrational states using microwave Fourier transform spectroscopy. For IF, lines were also detected in the second excited vibrational state. Bromine and iodine nuclear quadrupole coupling constants, spin–rotation constants for all nuclei, and tensor and scalar spin–spin coupling constants (S and J), have been determined along with the rotational constants. Antishielding occurs at the fluorine nucleus for both BrF and IF, as has been found earlier for ClF. The antishielding has been rationalized following a model developed for ClF. The ratio 1.197 0514 (32) has been found for the equilibrium bromine quadrupole coupling constants of 79/81BrF. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470092
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  • 10
    Electronic Resource
    Electronic Resource
    Cobalt-59 nuclear quadrupole resonance of derivatives of dicobalt octacarbonyl (1975)
    s.l. : American Chemical Society
    Inorganic chemistry 14 (1975), S. 2975-2980 
    Details
    ISSN: 1520-510X
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ic50154a024
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