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  • Electronic Resource  (33)
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  • Electronic Resource  (33)
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  • 1
    Electronic Resource
    Electronic Resource
    Microwave measurements of manganese quadrupole coupling in cyclopentadienyl manganese tricarbonyl (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 2449-2452 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Microwave measurements of rotational transitions in cyclopentadienyl manganese tricarbonyl were made using a Flygare–Balle type pulsed beam Fourier transform microwave spectrometer operating in the 4–14 GHz range. Ninety-six hyperfine transitions were assigned for this prolate symmetric top for the rotational transitions J=2→3, 3→4, 4→5, 5→6, and 6→7. Molecular constants obtained from the analysis of the spectrum are B=828.0333(6) MHz, DJ=0.088(9) kHz, DJK=−0.04(3) kHz, eQqaa(Mn)=68.00(4) MHz, Cbb(Mn)=−5.5(8) kHz. The distortion parameter DJ for CpMn(CO)3 is compared to other DJ values for similar type transition metal complexes.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462048
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  • 2
    Electronic Resource
    Electronic Resource
    Erratum: Microwave measurements of cobalt and nitrogen quadrupole coupling in Co(CO)3NO [J. Chem. Phys. 94, 191 (1991)] (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 6338-6338 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460749
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  • 3
    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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  • 4
    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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  • 5
    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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  • 6
    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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  • 7
    Electronic Resource
    Electronic Resource
    Microwave measurements of the rotational spectrum of butadiene iron tricarbonyl (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 829-831 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The rotational spectrum of butadiene iron tricarbonyl was measured using a Flygare–Balle type microwave spectrometer. A total of 71 a-dipole and c-dipole transitions in the 5–17 GHz range were obtained for this asymmetric top transition metal complex. The "best fit'' rotational constants are A=1005.4201(3) MHz, B=958.0408(2) MHz, and C=933.6865(3) MHz. Centrifugal distortion constants were also obtained in the least-squares fit to the measured transitions. The present measurements indicate an upper limit of 40 kHz for splittings due to internal rotation, which places a lower limit on the barrier height of V3 ≥ 1.2 THz. The measured rotational constants are used to determine CO bond angles and the distances between Fe and the butadiene C atoms.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463185
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  • 8
    Electronic Resource
    Electronic Resource
    Microwave measurements of cobalt and nitrogen quadrupole coupling in Co(CO)3NO (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 191-194 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: J=2→3, 3→4, 4→5, and 5→6 transitions in the oblate symmetric top molecule cobalt tricarbonyl nitrosyl were measured using a Flygare–Balle type pulsed beam microwave spectrometer. K=0 and K=3 transitions were observed for J=3→4 and 4→5. Hyperfine structure due to 59Co and 14N nuclear quadrupole coupling interactions was well resolved. The measured quadrupole coupling strengths are eQqcc (59Co)=35.14(30) MHz and eQqcc (14N)=−1.59(10). Measured rotation and distortion constants are B0=1042.1590(4) MHz and Dj =0.17(8) kHz. The measured B value is 4% smaller than the B value calculated from electron diffraction data. Spin–rotation and a quadrupole distortion term were also obtained for 59Co.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460377
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  • 9
    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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  • 10
    Electronic Resource
    Electronic Resource
    Structure and quadrupole coupling measurements on ClF3 (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 121-125 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Seventy-nine new microwave transitions for 35ClF3 and 37ClF3 in the 6–18 GHz range were measured using a Flygare–Balle-type spectrometer. Rotational transition frequencies were used to obtain "effective'' structure parameters for the ground vibrational state zCl–F (along C2 axis)=1.5985(4) A(ring), rCl–F =1.700 73(5) A(ring) and aitch-thetaF–Cl–F =87.48(4)°. Analysis of hyperfine structure due to chlorine quadrupole coupling and observed transition frequencies yield the following molecular parameters for 35ClF3: A=13 748.25(1) MHz, B=4611.719(2) MHz, C=3448.629(3) MHz, eQqaa=82.03(3) MHz, and eQqbb=65.35(2) MHz. Molecular parameters obtained for 37ClF3 are: A=13 653.54(1) MHz, B=4611.866(2) MHz, C=3442.719(4) MHz, eQqaa=64.66(4) MHz, and eQqbb=51.53(3) MHz.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459611
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