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  • 1
    Electronic Resource
    Electronic Resource
    Structural and energetic properties of the Br−–C2H2 anion complex from rotationally resolved mid-infrared spectra and ab initio calculations (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 1075-1080 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An infrared vibrational predissociation spectrum of the 79Br−–C2H2 anion complex has been recorded over the 2800–3400 cm−1 range. Bands are observed that correspond to excitation of bound and free C–H stretches of an acetylene molecule engaged in a linear hydrogen bond with Br−. The band associated with the bound C–H stretch displays rotationally resolved substructure. Lower J transitions are absent from the predissociation spectrum, indicating that the upper levels lie below the dissociation threshold. Analysis leads to constants for lower and upper states: v0=2981.28, B″=0.048 84, ΔB=9.3×10−4 cm−1, and a minimum J′=28 for dissociation. The rotational constants correspond to vibrationally averaged separation between Br− and the C2H2 center of mass of 4.11 Å in the ground state and 4.07 Å in the v3 state. A dissociation energy for Br−–C2H2 of 3020±3 cm−1 is estimated from the energy of the lowest dissociating level. The spectroscopically derived data are corroborated by ab initio calculations conducted at the MP2/aug-cc-pVTZ level. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481919
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  • 2
    Electronic Resource
    Electronic Resource
    Infrared spectra of Cl−–(C2H2)n (1≤n≤9) anion clusters: Spectroscopic evidence for solvent shell closure (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 9443-9449 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Mid-infrared vibrational predissociation spectra of mass selected Cl−–(C2H2)n (1≤n≤9) complexes have been recorded in the vicinity of the acetylene ν3 vibrational band (2700–3400 cm−1). For clusters containing up to 6 acetylene ligands, the spectra each feature a single dominant band, shifted to lower frequency from the ν3 C–H stretch band of free acetylene, and are consistent with interior solvation structures, whereby roughly equivalent acetylene molecules are bound end-on to a central chloride anion. Spectra of the n=7, 8, and 9 complexes, display multiple peaks and provide evidence for acetylene molecules situated in a second solvation shell and also for the existence of multiple isomeric forms. Depending on the cluster size, the inner solvation shell contains 6–8 acetylene molecules. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478909
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  • 3
    Electronic Resource
    Electronic Resource
    The 35Cl−–H2 and 35Cl−–D2 anion complexes: Infrared spectra and radial intermolecular potentials (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 824-832 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Rotationally resolved mid-infrared spectra of the 35Cl−–H2 and 35Cl−–D2 anion complexes are measured in the regions associated with the H2 and D2 stretch vibrations. The 35Cl−–H2 spectrum contains a single Σ–Σ transition assigned to the more abundant ortho H2 containing species. The corresponding 35Cl−–D2 spectrum consists of two overlapping Σ–Σ transitions whose origins are separated by 0.24 cm−1, and which are due to absorptions by complexes containing para and ortho D2. The spectra are consistent with linear equilibrium structures for Cl−–H2 and Cl−–D2, although zero-point bending vibrational excursions are expected to be substantial. Ground state vibrationally averaged intermolecular separations between Cl− and the diatomic center-of-mass are deduced to be 3.195±0.003 Å (35Cl−–H2) and 3.159±0.002 Å (35Cl−–D2). Vibrational excitation of the diatomic core profoundly affects the intermolecular interaction and leads to contractions of 0.118 Å (35Cl−–H2) and 0.078 Å (35Cl−–D2) in the vibrationally averaged intermolecular separations. Effective one-dimensional radial potential energy curves are developed. Their form near the equilibrium separation is determined by Rydberg–Klein–Rees inversion of the spectroscopic data, and at longer ranges by averaging the dominant long range electrostatic and induction potentials over the angular motion of the atom–diatomic system. On the basis of these potentials the dissociation energies for 35Cl−–H2(o), 35Cl−–D2(p), and 35Cl−–D2(o) are estimated as 488, 499, and 559 cm−1. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1378039
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  • 4
    Electronic Resource
    Electronic Resource
    Br−-H2 and I−-H2 anion complexes: Infrared spectra and radial intermolecular potential energy curves (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 117 (2002), S. 3256-3262 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Midinfrared spectra of the 81Br−-H2 and I−-H2 anion complexes are measured in the H-H stretch region by monitoring the production of halide anion photofragments. The spectra, which are assigned to complexes containing ortho H2, exhibit rotationally resolved ∑-∑ bands whose origins are redshifted from the molecular hydrogen Q1(1) transition by 110.8 cm−1 (Br−-H2) and 74.1 cm−1 (I−-H2). The complexes are deduced to possess linear equilibrium structures, with vibrationally averaged intermolecular separations between the halide anion and H2 center of mass of 3.461 Å (Br−-H2) and 3.851 Å (I−-H2). Vibrational excitation of the H2 subunit causes the intermolecular bond to stiffen and contract by 0.115 Å (Br−-H2) and 0.112 Å (I−-H2). Rydberg–Klein–Rees inversion of the spectroscopic data is used to generate effective radial potential energy curves near the potential minimum that are joined to long-range potential energy curves describing the interaction between an H2 molecule and a point negative charge. From these curves the dissociation energies of Br−-H2 and I−-H2 with respect to isolated H2 (j=1) and halide fragments are estimated as 365 and 253 cm−1, respectively. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1486435
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  • 5
    Electronic Resource
    Electronic Resource
    Rotationally resolved infrared spectrum of the Br−−D2 anion complex (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 6394-6400 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The midinfrared spectrum of the 79Br−−D2 anion complex is measured in the D2 stretch region by monitoring the production of Br− photofragments in a tandem mass spectrometer. The rotationally resolved spectrum comprises two overlapping Σ−Σ subbands, red-shifted by (approximate)85 cm−1 from the free D2 vibrational frequency. These subbands are assigned to absorptions by Br−−D2 complexes containing para and ortho forms of the D2 molecule. The Br−−D2 complex is deduced to possess a linear equilibrium geometry, although the zero-point bending excursion is expected to be substantial. The rotational constants are consistent with vibrationally averaged intermolecular separations between the Br− anion and D2 center of mass of 3.414(4) Å for Br−−D2(p) and 3.413(1) Å for Br−−D2(o). The intermolecular bond contracts by 0.076 Å following vibrational excitation of the D2 diatomic molecule. Effective one-dimensional radial potential energy curves are developed through Rydberg–Klein–Rees inversion of the spectroscopic data and consideration of the long-range electrostatic and induction interaction between the D2 molecule and a point charge. On the basis of these potential energy curves the binding energies of Br−−D2(p) and Br−−D2(o) are estimated as 364 and 418 cm−1, respectively. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1402995
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  • 6
    Electronic Resource
    Electronic Resource
    Rotationally resolved infrared spectrum of the Cl−–H2 anion complex (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 10154-10157 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The mid-infrared spectrum of the 37Cl−–H2 anion complex has been measured over the 3990–4050 cm−1 range (H–H stretch region) using infrared vibrational predissociation spectroscopy. The spectrum features a well resolved Σ–Σ transition red shifted by 156 cm−1 from the free H2 molecule stretch. Analysis of the P and R branch line positions using a linear molecule energy level expression yields ν0=4004.77±0.08 cm−1, B″=0.853±0.002 cm−1, D″=(9.3±1.0)×10−5cm−1, B′=0.919±0.002 cm−1, and D′=(9.0±1.0)×10−5 cm−1. The Cl−–H2 complex appears to have a linear equilibrium structure, with a vibrationally averaged separation of 3.19 Å between the Cl− and the H2 center-of-mass. Vibrational excitation of the H–H stretch induces a 0.12 Å contraction in the intermolecular bond. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1320000
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