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  • 1
    Electronic Resource
    Electronic Resource
    Erratum: The structure of the CO2–CO2–H2O van der Waals complex determined by microwave spectroscopy [J. Chem. Phys. 90, 5964 (1989)] (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 5166-5166 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458622
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  • 2
    Electronic Resource
    Electronic Resource
    Microwave spectrum and molecular structure of the N2–H2O complex (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 700-712 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The a-type, K=0 microwave spectrum of the N2–H2O complex has been observed using a pulsed molecular beam Fabry–Perot cavity microwave spectrometer. Seven isotopic species have been studied in the range of 5–23 GHz.The N2–H2O complex exhibits tunneling motions similar to the 1→2 tunneling motion of the H2O–DOD complex which gives rise to four components for each rotational transition. The molecular constants obtained for the ground tunneling (A1) state of 14N2–HOH are: B¯=2906.9252(2) MHz, DJ =0.043 486(15) MHz, and eQq(14N)=−4.253(2) MHz. The structure has a nearly linear N–N–HO geometry with a N–H distance of 2.42(4) A(ring) and an OHN angle of 169° [RO–N=3.37(4) A(ring)]. The electric dipole moment along the a principal axis of inertia was determined for the 15N2–HOH species with μa =0.833(3) D.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456149
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  • 3
    Electronic Resource
    Electronic Resource
    Infrared and microwave investigations of interconversion tunneling in the acetylene dimer (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 6028-6045 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A sub-Doppler infrared spectrum of (HCCH)2 has been obtained in the region of the acetylene C–H stretching fundamental using an optothermal molecular-beam color-center laser spectrometer. Microwave spectra were obtained for the ground vibrational state using a pulsed-nozzle Fourier transform microwave spectrometer. In the infrared spectrum, both a parallel and perpendicular band are observed with the parallel band being previously assigned to a T-shaped C2v complex by Prichard, Nandi, and Muenter and the perpendicular band to a C2h complex by Bryant, Eggers, and Watts. The parallel band exhibits three Ka=0 and three asymmetry-doubled Ka=1 series. The transitions show a clear intensity alternation with Kc with two of the Ka=0 series missing every other line. In addition, the perpendicular band has the same ground-state combination differences as the parallel band. To explain these apparent anomalies in the spectrum, we invoke a model consisting of a T-shaped complex with interconversion tunneling between four isoenergetic hydrogen-bonded minima. In this picture, the parallel and perpendicular bands arise from excitation of the acetylene units parallel and perpendicular to the hydrogen bond. The observation of rotation–inversion transitions in the microwave spectrum, in addition to the pure rotation transitions of Prichard, Nandi, and Muenter, verifies the model. The measured microwave splittings yield a tunneling frequency of 2.2 GHz which is consistent with a ∼33 cm−1 barrier separating the four minima.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455417
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  • 4
    Electronic Resource
    Electronic Resource
    Microwave spectrum, structure, and electric dipole moment of the Ar–formamide van der Waals complex (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 6141-6146 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The microwave spectrum of the Ar–formamide van der Waals complex has been obtained using a pulsed-nozzle Fourier-transform microwave spectrometer. The rotational constants of the complex are: A=10 725.7524(48) MHz, B=1771.0738(22) MHz, and C=1548.9974 (16) MHz. The complex is shown to be nonplanar with an inertial defect of −6.21 u A(ring)2. The Ar atom is located at 3.62 A(ring) from the center of mass of the formamide unit at Ar–O, Ar–N, and Ar–C distances of 3.55, 3.79, and 3.93 A(ring), respectively. The shortest Ar–H distance is 3.25 A(ring) which is similar to that observed for Ar–vinyl cyanide (3.21 A(ring)). Stark effect and hyperfine analyses yield the following values for the electric dipole moment components and 14N quadrupole coupling constants for the complex: μa=0.922(1) D, μb=3.407(5) D, χaa=−1.164(7) MHz, χbb=1.906(5) MHz, and χcc=−0.742(6) MHz.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455429
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  • 5
    Electronic Resource
    Electronic Resource
    Rotational spectrum and structure of the complex Ar–CH3CN (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 5306-5312 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The microwave spectrum of the weakly bound complex Ar–CH3CN has been observed using a pulsed-nozzle Fourier-transform microwave spectrometer. The spectrum is characteristic of an asymmetric rotor with nearly free internal rotation of the methyl group. Spectroscopic constants for the ground internal rotor state, in megaHertz, are 3:[RW3:A=9323.7769(22),:B+C=3439.5578(15),:B–C=326.6860(12)].
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460515
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  • 6
    Electronic Resource
    Electronic Resource
    Water hydrogen bonding: The structure of the water–carbon monoxide complex (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 7095-7109 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Rotational transitions between J≤3 levels within the K=0 manifold have been observed for H2O–CO, HDO–CO, D2O–CO, H2O–13CO, HDO–13CO, and H217O–CO using the molecular beam electric resonance and Fourier transform microwave absorption techniques. ΔMJ=0→1 transitions within the J=1 level were also measured at high electric fields. A tunneling motion which exchanges the equivalent hydrogens gives rise to two states in the H2O and D2O complexes. The spectroscopic parameters for H2O–CO in the spatially symmetric tunneling state are [∼(B0) =2749.130(2)MHz, D0=20.9(2)kHz, and μa=1.055 32(2)D] and in the spatially antisymmetric state are [∼(B0) =2750.508(1)MHz, D0=20.5(1)kHz, and μa=1.033 07(1)D]. Hyperfine structure is resolved for all isotopes. The equilibrium structure of the complex has the heavy atoms approximately collinear. The water is hydrogen bonded to the carbon of CO; however the bond is nonlinear. At equilibrium, the O–H bond of water makes an angle of 11.5° with the a axis of the complex; the C2v axis of water is 64° from the a axis of the complex. The hydrogen bond length is about 2.41 A(ring). The barrier to exchange of the bound and free hydrogens is determined as 210(20) cm−1 (600 cal/mol) from the dipole moment differences between the symmetric and antisymmetric states. The tunneling proceeds through a saddle point, with C2v structure, with the hydrogen directed towards the CO subunit. The equilibrium tilt away from a linear hydrogen bond is in the direction opposite to the tunneling path.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458250
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  • 7
    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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  • 8
    Electronic Resource
    Electronic Resource
    The structure of the CO2–CO2–H2O van der Waals complex determined by microwave spectroscopy (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 5964-5970 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Rotational spectra of CO2 –CO2 –H2 O, CO2 –CO2 –D2 O, 13 CO2 –13 CO2 –H2 O and CO2 –CO2 –H2 18 O have been measured using a pulsed-molecular-beam Fabry–Perot Fourier-transform microwave spectrometer. An asymmetric top spectrum is observed with rotational constants, A=3313.411(5) MHz, B=1470.548(3) MHz, and C=1308.850(3) MHz for the normal species. The dipole moment obtained is μT =μb =1.989(2) D. Only b-type transitions are observed with the transitions showing a 3 to 1 intensity alternation depending on whether Ka +Kc is odd or even, respectively. This indicates a structure with twofold symmetry with the C2v axis of the water subunit aligned with the C2 axis of the complex. The CO2 subunits lie in a plane which is perpendicular to the C2 axis and located 2.47 A(ring) below the oxygen atom of the water subunit; the C–C bond length is 3.413(2) A(ring). The orientation of the CO2 subunits in CO2 –CO2 –H2 O is very similar to that observed in CO2 –CO2 although the C–C bond length is 0.19 A(ring) shorter in the trimer. The C–O bond distances between the H2 O and two CO2 subunits are both 3.00(2) A(ring) which is 0.16 A(ring) longer than that found in the CO2 –H2 O dimer. The hydrogens of the H2 O subunit are directed away from the CO2 –CO2 plane although their angular orientation around the b axis is not well determined.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456362
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  • 9
    Electronic Resource
    Electronic Resource
    Hydration of carbon dioxide: The structure of H2O–H2O–CO2 from microwave spectroscopy (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 106-117 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The structure of the gas-phase trimeric complex H2O–H2O–CO2 is determined through an analysis of the rotational spectra of ten isotopically substituted species. These spectra were measured in the region between 7.5 and 18 GHz using a pulsed-molecular-beam Fourier-transform microwave spectrometer. The nondeuterated species display two sets of transitions separated by ∼1 MHz. The splittings of the perdeuterated form are smaller and three partially deuterated forms have no splittings. The rotational constants for the lower frequency set of transitions of the normal species are A=6163.571(4) MHz, B=2226.157(2) MHz, C=1638.972(1) MHz, δJ=0.000 83(3) MHz, ΔJ=0.002 98(4) MHz, ΔJK=−0.0005(2) MHz. The differences in the rotational constants between the upper and lower states are ΔA=498 kHz, ΔB=520 kHz, and ΔC=−133 kHz. The dipole moments are μa=1.571(5) D and μb=0.761(4) D with μc=0 D. The dipole moments and the intertial defect of −0.620 uA(ring)2 both indicate an essentially planar complex. The structure is found to be cyclical with the dimer-type bond lengths within the trimer being approximately the same as those found in the free heterodimers. One water molecule is oxygen bound to the carbon atom of the CO2 and is also hydrogen bonded to the oxygen of the second water molecule. The second water molecule is in turn hydrogen bonded to one of the oxygens of the CO2 molecule. The observed splittings are most likely due to a hydrogen-exchanging internal rotation of this second water molecule.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460384
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  • 10
    Electronic Resource
    Electronic Resource
    Pulsed-nozzle Fourier-transform microwave spectroscopy of laser-vaporized metal oxides: Rotational spectra and electric dipole moments of YO, LaO, ZrO, and HfO (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 4724-4733 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The rotational spectra of YO, LaO, ZrO, and HfO have been measured using a Fourier-transform microwave spectrometer in combination with a laser-ablation source. Here, a Q-switched Nd:YAG laser (532 nm) was used to vaporize the metal oxides from a target source rod located in the throat of a pulsed-molecular-beam valve. A description of the instrument is given. The electric dipole moments of the four species have been measured and compared to ab initio results, where available. The experimental values are μYO =4.524(7), μLaO =3.207(11), μZrO =2.551(11), and μHfO =3.431(5) D. Of special note are the extremely large nuclear quadrupole coupling constants, eQq, determined for the 177HfO and 179HfO isotopic species, with values of −5952.649(35) MHz and −6726.981(39) MHz, respectively. This is the first determination of nuclear quadrupole coupling constants for a molecule containing the Hf atom.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457690
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