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  • 1
    Electronic Resource
    Electronic Resource
    A study of the products of the gas-phase reactions M+N2O and M+O3, where M=Na or K, with ultraviolet photoelectron spectroscopy (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 2891-2907 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Products of the gas-phase reactions M+N2O and M+O3, where M=Na or K, have been investigated with UV photoelectron spectroscopy and bands have been assigned with the assistance of results from ab initio molecular orbital calculations. For the M+N2O reactions, the observed products were MO+N2. Measurement of the photoelectron bands associated with the metal monoxide MO allowed determination of the first adiabatic ionization energies of NaO and KO. The values obtained were AIE[NaO(X 2Π)]=(7.1±0.1) eV and AIE[KO(X 2Π)]=(6.9±0.1) eV. A similar study of the Li+N2O reaction gave AIE[LiO(X 2Π)]=(7.6±0.2) eV. The reactions M+O3, with M=Na or K, were observed to give MO+O2 as the major reaction products. However, for each reaction, a band was observed which was assigned to the first ionization energy of the secondary reaction product MO2. From the spectra obtained, the first adiabatic ionization energies of NaO2 and KO2 were measured as AIE[NaO2(X 2A2)]=(6.2±0.2) eV and AIE[KO2(X 2A2)]=(5.7±0.1) eV. For both the M+N2O and M+O3 reactions, production of MO A 2Σ+ was found to be favored relative to production of the MO X 2Π state, a result which has important implications in understanding the sodium night glow in the mesosphere.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.464117
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  • 2
    Electronic Resource
    Electronic Resource
    The phenol dimer: Zero-kinetic-energy photoelectron and two-color resonance-enhanced multiphoton ionization spectroscopy (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 1933-1943 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The two-color, two-photon (1+1') resonance-enhanced multiphoton ionization spectrum of the hydrogen-bonded phenol dimer has been recorded in reasonable agreement with previously reported spectra. However, more features are obtained in this work and this has allowed a more detailed analysis of the spectrum. Five intermolecular vibrations (out of a possible six) are observed for the S1donor state, while only two modes are obtained for the S1acceptor state. Zero-kinetic-energy (ZEKE) photoelectron spectra were recorded via different intermediate vibronic states. The spectrum recorded via the vibrationless level of the S1donor state is rich in structure and indicates a large change in the geometry on ionization. Progressions in the intermolecular stretch mode and at least one other mode are obtained. ZEKE spectra were also recorded via a number of S1donor vibronic levels, and the S1acceptor vibrationless level. The lowest value measured for the ionization energy of the donor is 63 649±4 cm−1 (7.8915±0.0005 eV); this is over 2000 cm−1 lower than the previously reported value. No structure is resolved in the ZEKE spectrum of the acceptor, and it is suggested that this could be due to rapid internal conversion between the S1acceptor and S1donor states.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.464227
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  • 3
    Electronic Resource
    Electronic Resource
    The intermolecular potential energy surface of the Ar⋅NO+ cationic complex (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 4531-4535 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The intermolecular potential energy surface of the Ar⋅NO+ cationic complex has been calculated using ab initio methods: RHF, MP2, MP3, MP4, CCSD, and CCSD(T), using the cc-pVDZ and cc-pVTZ basis sets. An additional surface was calculated at the MP2/cc-pVQZ level. All calculations were performed with a fixed NO+ bond length, but in one set of calculations the effect of variation of the NO+ bond length was studied. Finally, the MP2/cc-pVQZ intermolecular potential energy surface was recalculated by performing a point-by-point correction for basis set superposition error. All of these surfaces were used to extract anharmonic intermolecular vibrational frequencies, in order to compare to previous calculations, and experimental results. Rotational energy levels were also calculated. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.473496
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  • 4
    Electronic Resource
    Electronic Resource
    Study of Chemiionization Reactions in the O + 2-Butyne Reaction Mixture (1994)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 98 (1994), S. 6327-6331 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100076a016
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  • 5
    Electronic Resource
    Electronic Resource
    Vibrational spectroscopy of the chlorobenzene cation using zero kinetic energy photoelectron spectroscopy (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 4793-4803 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The one-color (1+1) resonance-enhanced multiphoton ionization (REMPI) spectrum of the S1(1B2) state of chlorobenzene has been recorded and is similar to that obtained by other workers. Zero-kinetic-energy (ZEKE) photoelectron spectroscopy was then used to probe the vibrational levels in the ground electronic state of the cation (I+0) using a two-color photoionization scheme via the S1 electronic state. By using different intermediate vibrational levels in the S1 state, different vibrations could be accessed in the ion. Vibrational symmetry selection rules for the I+0←S1 ionization appear to hold well. Exciting through different S1 vibrational levels has revealed the probable mixing of the S1 normal coordinates in I+0. A previously-identified Fermi resonance in the S1 state is also confirmed by the ZEKE spectra. The adiabatic ionization energy is measured as 73 170±5 cm−1. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469527
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  • 6
    Electronic Resource
    Electronic Resource
    Ab initio calculations on Ar–NO+: Structure and vibrational frequencies (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 5403-5410 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The Ar–NO+ ionic complex is studied using ab initio calculations. The complex geometry and harmonic vibrational frequencies are calculated using second order Møller–Plesset perturbation theory (MP2) calculations, employing a variety of basis sets. The calculated intermolecular bond length supports the experimental value, whereas the calculated Ar–N–O bond angle suggests a possible reinterpretation of the experimental result. The vibrational frequencies are then recalculated using an anharmonic approach and the fundamentals are found to be in much better agreement with the experimental values [obtained from zero-kinetic-energy (ZEKE) spectroscopy] than are the harmonic values. However, the calculations suggest that the potential energy surface of this complex cation is very anharmonic, and that the experimental assignment of the vibrational features in the ZEKE spectrum may have to be revised. The interaction energy of the complex is calculated, both with and without the full counterpoise (CP) correction; the CP-corrected values are in much closer agreement with experiment than are the uncorrected values. The final value of the stabilization energy, taking into account the MP4 correction is ca. 950 cm−1, in excellent agreement with the (re-evaluated) experimental value of 920±20 cm−1.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467157
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  • 7
    Electronic Resource
    Electronic Resource
    Zero-kinetic-energy (ZEKE) photoelectron spectroscopy of p-difluorobenzene via different intermediate vibrational levels in the S1 state (1993)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 97 (1993), S. 4335-4343 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100119a015
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  • 8
    Electronic Resource
    Electronic Resource
    Vibrational spectroscopy of the phenol-ethanol cation (1993)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 97 (1993), S. 7471-7479 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100131a014
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  • 9
    Electronic Resource
    Electronic Resource
    Study of Chemiionization Reactions in the O + C2H2 Reaction Mixture: Evidence for Involvement of the CH(X2.PI.) and CH(a4.SIGMA.-) States (1995)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 99 (1995), S. 14207-14216 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100039a005
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  • 10
    Electronic Resource
    Electronic Resource
    Geometric structure of Ar⋅NO+: Revisited. A failure of density functional theory (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 7579-7582 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: High level ab initio calculations are performed on the Ar⋅NO+ complex to ascertain its geometric structure. The calculations show that the complex is bent, with an Ar–N–O angle of ∼105°, i.e. the argon atom is on the nitrogen side of the complex cation. Calculations are performed with the cc-pVDZ and cc-pVTZ basis sets at the MP2, MP4(SDQ), QCISD, CISD, CCSD(T), and QCISD(T) levels of theory; in addition the hybrid density functionals BLYP, B3LYP, and BPW91 are used. Harmonic vibrational frequencies are also calculated for all except the two highest levels of theory, but it is recognized that the surface is anharmonic and these are not good estimates of the vibrational separations; however, by comparison with the ab initio results, they demonstrate that these density functional methods are not trustworthy for this complex. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.472597
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