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  • 1
    Electronic Resource
    Electronic Resource
    Nitrogen quadrupole coupling in cyclopentadienyl nickel nitrosyl (1988)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 110 (1988), S. 7356-7357 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00230a015
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  • 2
    Electronic Resource
    Electronic Resource
    Erratum: The rotational spectra and centrifugal distortion parameters for the NNO–DF and ONN–DF complexes [J. Chem. Phys. 90, 3458 (1989)] (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 1487-1488 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459727
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  • 3
    Electronic Resource
    Electronic Resource
    The rotational and tunneling spectrum of the H2S⋅CO2 van der Waals complex (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 6408-6419 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The rotational spectra of H2S⋅CO2 and two deuterated forms have been observed using a pulsed-beam Fourier-transform microwave spectrometer. For each of the three complexes we assign a-type and c-type transitions which are split into a "weak'' and a "strong'' intensity component. The analysis based on that previously used for the (H2O)2 complex and modified for application to H2S⋅CO2, allowed us to assign internal rotation, inversion tunneling states of the H2S and CO2 units in the complex. The following rotational constants were determined for the ground tunneling state of each species: for H2S⋅CO2, A=11 048.0(26) MHz, B=2147.786(4) MHz, and C=1806.468(4) MHz; for HDS⋅CO2, A=10 769(35) MHz, B=2107.26(24) MHz, and C=1775.83(24) MHz; and for D2S⋅CO2, A=10 356.2(28) MHz, B=2065.376(8) MHz, and C=1746.122(8) MHz. The electric dipole moments were determined for the H2S⋅CO2 and D2S⋅CO2 species, resulting in the values μa=0.410(14) D and μc=0.822(10) D for the H2S⋅CO2 species. The structure of the complex has the CO2 and the S atom of H2S in a T-shaped configuration. The H2S plane is nearly orthogonal to the CO2–S plane with an angle of about 92° and the H2S⋅CO2 center-of-mass separation Rc.m. is 3.498(3) A(ring).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458320
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  • 4
    Electronic Resource
    Electronic Resource
    Microwave measurements and theoretical calculations on the structures of NNO–HCl complexes (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 899-907 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Pulsed-beam Fourier transform microwave spectroscopy was used to measure a and b dipole transitions for the N2O–H35Cl, N2O–H37Cl, N2O–D35Cl, and 15NNO–H35Cl van der Waals complexes. The observed transition frequencies were fit to determine the spectroscopic constants A–DK, B, C, DJ, DJK, eQqaa(Cl), and eQqbb(Cl). The structure of the complex appears to be a planar asymmetric top with a centers-of-mass separation Rc.m. ≈ 3.51 A(ring). The angle θ between Rc.m. and the HCl axis is approximately 110°. The angle φ between the N2O axis and Rc.m. is approximately 77°. The structure was fit using a weighted least squares fit to B and C isotopic rotational constants with Rc.m., θ, and φ as the adjustable parameters, and this procedure yielded three local minima with standard deviations less than 5 MHz. Principal axis coordinates for the Cl, H, and terminal N atoms in the complex were determined with single isotopic Kraitchman analysis to aid in the selection of the "best'' structure. In a second structural analysis Rc.m. θ, and φ values were determined from the spectroscopic constants B, C, and eQqaa(Cl). The "best fit'' structure parameters for N2O–HCl are Rc.m. =3.512(2) A(ring), θ =110(9)°, and φ = 77(2)°. Ab initio calculations of N2O–HCl structures using gaussian〈cm;〉86 with MP2 yielded three energetically stable equilibrium conformations. One of the bound structures is very similar to the present experimental vibrationally averaged structure.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459980
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  • 5
    Electronic Resource
    Electronic Resource
    Microwave spectra and structure for SO2⋅⋅⋅H2S, SO2⋅⋅⋅HDS, and SO2⋅⋅⋅D2S complexes (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 3749-3752 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Microwave spectra for the SO2⋅⋅⋅H2S, SO2⋅⋅⋅HDS, and SO2⋅⋅⋅D2S complexes were measured using a pulsed beam, Fourier transform microwave spectrometer. Both a-dipole and c-dipole transitions were obtained. A total of 24 transitions were obtained for SO2⋅⋅⋅H2S, yielding A=8447.3(2), B=1762.004(7), C=1538.483(7) MHz, ΔJ=5.04(2) , ΔJK=65.46(9) , ΔK=−323(240) , δJ=0.63(1) and δK=38(3) kHz. For SO2⋅⋅⋅HDS, nine transitions yielded A=8229.7(6), B=1737.99(1), C=1519.69(2) MHz, ΔJ=4.4(4) and ΔJK=60(2) kHz, and for SO2⋅⋅⋅D2S, 11 transitions yielded A=8017.6(6), B=1715.24(2), C=1501.24(2) MHz, and ΔJ=3.8(4) , ΔJK=51(2) kHz. For the H2S data only, there are four possible structures for the complex which fit the data. When the deuterium isotope data are included, only two possible structures fit the data. There is only one structure which allows two O⋅⋅⋅H hydrogen bonds, and this is the structure we favor. This analysis basically gives a "stacked'' structure with two O⋅⋅⋅H hydrogen bonds and a near Van der Waals radius contact between the two sulfur atoms.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452929
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  • 6
    Electronic Resource
    Electronic Resource
    Microwave spectra and structures of the NNO–HCN, 15NNO–HCN, and NNO–DCN complexes (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 3881-3886 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A total of 60 a- and b-dipole rotational transitions were measured in the 4–18 GHz range for the NNO–HCN, 15NNO–HCN, and NNO–DCN bimolecular complexes using a pulsed-beam, Fourier transform microwave spectrometer. Spectroscopic constants (A−DK), B, C, DJ, DJK, eQqaa (N of HCN), and eQqbb (N of HCN) were obtained by fitting the observed transition frequencies with a first-order quadrupole coupling interaction Hamiltonian. The structure of the complex appears to be planar with NNO and NCH nearly parallel. It can be described with the distance Rcm between the center-of-masses of the monomer subunits, the angle θ between HCN and Rcm, and the angle φ between N2O and Rcm. A least-squares fit to the nine rotational constants to obtain the structure parameters Rcm, θ, and φ, produced three local minimia for bent structures with standard deviations of 〈25 MHz. A Kraitchman analysis was used to determine magnitudes of principal axes coordinates for the N of HCN, and the terminal N of NNO. The best nonlinear least-squares fit result (structure I, lowest standard deviation of the fit =7.2 MHz) produced the best match to the coordinates from the Kraitchman analysis. The spectroscopic constants B, C, and eQqaa were used in a second structural analysis to determine values for Rcm, θ, and φ. These results were compared with the above coordinates. The best least-squares fit structure parameters for the vibrationally averaged structure are Rcm =3.253(4) A(ring), θ=89.1(5.4)°, and φ =76.4(0.4)°. Comparisons are made with other similar weakly bound complexes.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459690
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  • 7
    Electronic Resource
    Electronic Resource
    The rotational spectra and centrifugal distortion parameters for the NNO–DF and ONN–DF complexes (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 3458-3462 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Microwave measurements of rotational transitions for the linear ONN–DF and bent NNO–DF complexes were made using a pulsed-beam, Fourier transform spectrometer. For ONN–DF, B=1808.959(2) MHz and DJ=2.79(6) kHz. Structure parameters are obtained and compared with ONN–HF parameters. For the bent NNO–DF isomer, seven new transitions and previous data were fit to obtain (A+ΔK)=25 988.4(3) MHz, B=2701.1(2) MHz, C=2422.3(2) MHz, ΔJ=0.052(3) MHz, ΔJK=−2.57(1) MHz, δJ=0.010(5) MHz, and δK=0.24(10) MHz. The centrifugal distortion constants for NNO–DF are used to obtain force field parameters fRR and faitch-thetaaitch-theta describing motion of the DF center of mass relative to the NNO center of mass. The excellent agreement between these parameters and previous data on NNO–HF supports the simplified model used to describe the centrifugal distortion of this complex.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455854
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