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  • 1
    Electronic Resource
    Electronic Resource
    Laser photoelectron spectrometry of methylene(1-). Singlet-triplet splitting and electron affinity of methylene (1976)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 98 (1976), S. 3731-3732 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00428a070
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  • 2
    Electronic Resource
    Electronic Resource
    Weakly bound NeHF (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 711-721 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have used ab initio methods to characterize the Ne–HF van der Waals complex. The interaction energy was determined using size consistent, correlated CEPA wave functions expanded in a Gaussian basis chosen to represent both intraatomic effects and the low order multipole moments and polarizabilities of Ne and HF. The calculated well depths are −65 cm−1 for linear Ne–HF and −39 cm−1 for linear Ne–FH, with an intervening saddle point at −27 cm−1. The induction contribution to the energy is significantly greater for Ne–HF than for Ne–FH, but dispersion remains the dominant attraction over the region of interest. Converged variational and close-coupling calculations using the ab initio potential surface reveal three bound levels of the Ne–HF stretch mode, and several metastable levels correlating asymptotically with rotationally excited HF( j=1). Though nearly degenerate, the lifetimes of the two metastable Π (body frame Λ=±1) bending levels differ markedly because of different rotational coupling strengths to the Σ (body frame Λ=0) bending state, which undergoes rapid rotational predissociation. From the calculated line positions, widths, and intensities we have synthesized far infrared and infrared spectra of Ne–HF and Ne–DF.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457177
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  • 3
    Electronic Resource
    Electronic Resource
    Slit jet infrared spectroscopy of NeHF complexes: Internal rotor and J-dependent predissociation dynamics (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 722-731 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Direct absorption tunable difference frequency IR spectroscopy in a slit jet supersonic expansion has been used to observe complexes of Ne with HF for the first time. Spectra of both the weak HF stretch fundamental (1000)←(0000) and the 10–20 fold more intense bend and stretch combination band (111e,f0)←(0000) transitions are observed, and illustrate several interesting dynamical features. The large ratio of combination band to fundamental intensity is evidence for a highly isotropic potential with respect to HF rotation. The HF bend vibration is thus better thought of as nearly free internal rotor motion with a nearly good space fixed quantum number, jHF =1. Weak anisotropy in the potential permits the jHF=1 (Πebend) levels to relax intramolecularly to jHF =0 (Σ) levels, leading to predissociative line broadening in the sub-Doppler slit jet spectra. This observed dissociation of NeHF with 44 cm−1 of internal excitation provides a rigorous upper limit to the binding energy. The Πfbend levels, on the other hand, have no lower energy internal rotor states of the correct parity to relax into, and thus the (111f0) ←(0000) spectra exhibit linewidths limited by the apparatus resolution. The internal relaxation of the jHF=1 (Πebend) levels results from Coriolis mixing with the Σbend states (1200) by overall rotation of the NeHF complex, and thus the lifetimes depend dramatically on J. The J-dependent predissociation rates observed are in remarkably quantitative agreement with quantum scattering calculations on the CEPA ab initio surface of ONeil and co-workers.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457178
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  • 4
    Electronic Resource
    Electronic Resource
    The radiative lifetime of A 1Πu C2 (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 2847-2853 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: This note reports ab initio potential curves of A 1Πu and X 1Σ+g states of C2, and the A–X radiative lifetimes. The calculations are based upon configuration interaction wave functions formed from single and double electron excitations from state-averaged MC-SCF reference functions expanded in a Gaussian basis. The lifetimes for (J′=1,v′) A 1Πu are calculated to be about 25% longer than those found in previous ab initio works, but about 25% shorter than the most recent LIF measurements of Bauer, Becker, Bielefeld, and Meuser. Also reported are the quadrupole moments of the A 1Πu and X 1Σ+g states as a function of internuclear distance and the quadrupole lifetimes of several (v′=0,J′) levels in the X state.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453072
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  • 5
    Electronic Resource
    Electronic Resource
    Photofragmentation dynamics of Mg2(CO2)+1,2 (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 5235-5245 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have investigated the photofragmentation spectroscopy of Mg2(CO2)+1,2 in a reflectron time-of-flight mass spectrometer. For the linear bimolecular complex Mg2(CO2)+, we have observed three distinct molecular absorption bands, in the red, the green, and the near uv spectral regions. In each band both Mg+ and Mg+2 fragments are observed, although with different action spectra. In the uv band, we also observe reactive fragmentation to form the chemical product Mg2O+. As an initial step in investigating the dissociation mechanism and the dynamical effects which determine the final state branching, we have carried out preliminary calculations of the low lying Mg2(CO2)+ potential energy curves in collinear geometry. Photofragmentation of the complex Mg2(CO2)+2 occurs over a broad spectral range in the visible. We have found that the addition of the second solvent molecule dramatically enhances the solvent cage effect, as evidenced by a large increase in the Mg+2/Mg+ branching ratio throughout this spectral region. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469249
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  • 6
    Electronic Resource
    Electronic Resource
    Bound electronic states of HCl− (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 85 (1986), S. 7232-7240 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: This paper reports ab initio Born–Oppenheimer calculations on the X 1Σ state of HCl and on the 1 2Σ, 2 2Σ, and 2Π states of HCl− for internuclear distances at which these states are electronically bound. The calculations employed square-integrable configuration interaction wave functions which included all single and double replacements from multiconfiguration reference functions. The MC-SCF reference configurations and the Gaussian atomic basis encompass the dominant effects which govern the electronic states studied. In the process of these calculations, we have calculated the static polarizability of Cl− and reproduced the known polarizabilities of H, Cl, and H−. The calculations on the X 1Σ state of HCl yield a De within 0.10 eV of the measured value, and ωe within 3 cm−1 of the measured value. For the molecular ion, we find the potential of the 1 2Σ state of HCl− to be attractive and to undergo substantial charge transfer, and the potentials of the 2Π and 2 2Σ states to be repulsive even at large internuclear separations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.451360
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  • 7
    Electronic Resource
    Electronic Resource
    Solvation of electronically excited I2− (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 5731-5755 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The interaction potentials between the six lowest electronic states of I−2 and an arbitrary discrete charge distribution are calculated approximately using a one-electron model. The model potentials are much easier to calculate than ab initio potentials, with the cost of a single energy point scaling linearly with the number of solvent molecules, enabling relatively large systems to be studied. Application of the model to simulation of electronically excited I−2 in liquids and CO2 clusters is discussed. In a preliminary application, solvent effects are approximated by a uniform electric field. If electronically excited (2Πg,1/2) I−2 undergoes dissociation in the presence of a strong electric field, the negative charge localizes so as to minimize the total potential energy. However, in a weak field the negative charge localizes in the opposite direction, maximizing the potential energy. Based on a study of the field-dependent potential surfaces, a solvent-transfer mechanism is proposed for the electronic relaxation of 2Πg,1/2I−2, in contrast to the conventional view of relaxation via electron transfer.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467359
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  • 8
    Electronic Resource
    Electronic Resource
    Ab initio calculations of radiative transition probabilities in SH, SH+, and SH− (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 83 (1985), S. 4661-4667 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Potential energy and dipole moment functions for the ground states of SH, SH+, and SH− have been calculated from highly correlated electronic wave functions. The electric dipole moments in the vibrational ground states of 32SH, 32SH+, and 32SH− are calculated to be 0.74, 1.29, and 0.27 D, and the rotationless rates of spontaneous emission A10 to be 1, 52, and 75 s−1, respectively. The predicted transition probabilities between the low lying vibrational states of the electronic ground state of SH and SD are among the smallest so far known for dipole allowed rotation-vibration transitions. The calculated A–X transition probabilities in SH confirm recent indirect determinations of the radiative lifetimes and absorption oscillator strengths in the predissociating v'=0 level of the A state. The 4Σ− state is calculated to intersect the A 2Σ+ state at R=3.1 a.u., between the classical turning points of v'=0 and 1 in the A state.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.449037
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