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  • 1
    Electronic Resource
    Electronic Resource
    The 1 and 2 1Π twin states of KRb revisited (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 2541-2543 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We performed new ab initio calculations with a core-polarization-potential treatment of the core-valence correlation for the ground and the two first 1Π excited states of the KRb dimer. Contrary to a previous result [Phys. Rev. A 51, 1929 (1995)], the potential curves obtained are now in perfect agreement with recent experimental studies. However, it is shown that the qualitative discussion given previously remains valid.© 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.473977
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  • 2
    Electronic Resource
    Electronic Resource
    Energy-adjusted pseudopotentials for the actinides. Parameter sets and test calculations for thorium and thorium monoxide (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 7535-7542 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present nonrelativistic and quasirelativistic energy-adjusted pseudopotentials, the latter augmented by spin–orbit operators, as well as optimized (12s11p10d8f)/ [8s7p6d4f]-Gaussian-type orbitals (GTO) valence basis sets for the actinide elements actinium through lawrencium. Atomic excitation and ionization energies obtained by the use of these pseudopotentials and basis sets in self-consistent field (SCF) calculations differ by less than 0.2 eV from corresponding finite-difference all-electron results. Large-scale multiconfiguration self-consistent field (MCSCF), multireference configuration interaction (MRCI), and multireference averaged coupled-pair functional (MRACPF) calculations for thorium and thorium monoxide yield results in satisfactory agreement with available experimental data. Preliminary results from spin–orbit configuration interaction calculations for the low-lying electronic states of thorium monoxide are also reported.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466847
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  • 3
    Electronic Resource
    Electronic Resource
    Ion beam diagnostics by Doppler shifted light emissionsa) (1992)
    [S.l.] : American Institute of Physics (AIP)
    Review of Scientific Instruments 63 (1992), S. 3063-3067 
    Details
    ISSN: 1089-7623
    Source: AIP Digital Archive
    Topics: Physics , Electrical Engineering, Measurement and Control Technology
    Notes: Broad ion beams in the energy range of 0.2 to 1.5 keV originating from a filament source with argon as feed gas have been analyzed by high-resolution emission spectroscopy. The Doppler structure of Ar+ emissions reveals the existence of different velocity classes. Besides slow ions and ions possessing the main beam energy, electronically excited Ar+ ions with twice the main beam energy are detected which are attributed to a single-electron capture process in Ar++/Ar collisions. As a preliminary result from a reactive beam extracted from a microwave CF4 source plasma fast F atoms are detected which are attributed to charge exchange and dissociative collisions in the process chamber.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1142607
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  • 4
    Electronic Resource
    Electronic Resource
    Energy analysis of neutral atoms in broad oxygen ion beams by Doppler-shift measurements (1990)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 68 (1990), S. 5428-5434 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Optical emission spectroscopy has been established as a valuable method for the analysis of broad oxygen ion beams. The ion beams used for reactive ion-beam etching have been investigated in the energy range of 300–1500 eV. From survey spectra O+2 molecules and neutral O atoms are identified as main emitting species. Concerning the occurrence of emission lines the beam spectrum resembles that obtained from an O2 rf plasma. The intensity ratios however are strongly different within both spectra. Whereas electron impact is the main source for electronic excitation in ordinary etch plasmas, heavy particle collisions are suggested to play an important role in the investigated ion beams. Beam-induced emissions of atomic oxygen neutrals were recorded at high resolution of 0.1 A(ring). The O emission lines were found to be triple peaked. One peak at the unshifted wavelength and two Doppler-shifted peaks could be resolved. The absolute values of the wavelength shifts are well correlated to the energies of the initial ions extracted from the ion source by a grid optics. Besides slow atoms, atoms moving with the full beam energy as defined by the ion extraction conditions and with only half the beam energy are detected. The observed Doppler structure is attributed to charge exchange and dissociative collisions taking place in the gas phase.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.346998
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  • 5
    Electronic Resource
    Electronic Resource
    Fragmentation processes in reactive molecular ion beam etching (1993)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 74 (1993), S. 7517-7520 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: In a reactive ion beam etching system, gas phase collision processes in the reaction chamber were identified from the energy distributions of positive ions originating from source plasmas with O2, SF6, and CF4 as feed gases. The ion energy distributions are determined by a quadrupole mass spectrometer for main beam energies below 500 eV at typical working pressures in the reaction chamber of 1–10×10−2 Pa. Besides near thermal ions a considerable amount of high energy fragmentation products were detected for a number of primary molecular ions. The relative intensities of these products compared to the parent ions suggest a non-negligible influence of gas phase dissociation processes on the etch or deposition characteristics of molecular ion beams and the resulting properties of surfaces treated under elevated working pressure conditions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.354977
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  • 6
    Electronic Resource
    Electronic Resource
    Ground state properties of alkali and alkaline–earth hydrides (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 5338-5345 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The ground state potential energy curves of alkali (LiH to CsH) and alkaline–earth monohydrides (BeH to BaH) have been calculated. A pseudopotential formalism including a core-polarization potential has been used. For the valence correlation energy, two different methods, the local spin-density functional and the configuration interaction with single and double excitations, have been employed. Dissociation energies, bond lengths, vibrational frequencies, anharmonicity constants, and dipole moments are reported. The agreement with experimental values, where available, is very good. A discussion and a comparison with other theoretical values, at different levels of approximation, are also included.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453653
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  • 7
    Electronic Resource
    Electronic Resource
    Relativistic pseudopotential calculations for HBr+, HBr, HBr−, HI+, HI, and HI− (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 510-513 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Valence SCF/CI calculations using nonrelativistic, relativistic, and semiempirical pseudopotentials have been carried out for the ground states of HBri and HIi (i=+1,0, −1). Autoionization of HBr− and HI− is characterized by the crossing points between the Born–Oppenheimer potential energy curves of the negative and neutral molecules. Relativistic and correlation effects are discussed for several molecular properties. Using semiempirical pseudopotentials+valence-CI, our calculated values for HX and HX+ (X=Br, I) are in good agreement with experiment. The crossing between the 1Σ+ (HX) and 2Σ+(HX−) curves is calculated to occur at 1.70 A(ring) for HBr/HBr− and 1.84 A(ring) for HI/HI−. Dissociative attachment energies for HX/HX− are compared with results from low-energy electron scattering experiments.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453597
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  • 8
    Electronic Resource
    Electronic Resource
    Ab initio pseudopotential study of the first row transition metal monoxides and iron monohydride (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 2123-2131 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Spectroscopic constants for the ground states of the first row transition metal monoxides and iron monohydride have been determined from SCF and CI(SD) calculations using energy-adjusted ab initio pseudopotentials representing the Ne-like X(Z−10)+ cores of the transition metals. For iron monoxide and iron monohydride excited states have also been investigated and electron affinities have been determined.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452110
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  • 9
    Electronic Resource
    Electronic Resource
    Energy-adjusted ab initio pseudopotentials for the first row transition elements (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 866-872 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Nonrelativistic and quasirelativistic ab-initio pseudopotentials representing the Ne-like X(Z−10)+ cores (X=Sc–Zn) of the first row transition metals and optimized (8s7p6d1f )/[6s5p3d1f ]-GTO valence basis sets for use in molecular calculations have been generated. Excitation and ionization energies of the low lying states of Sc through Zn from numerical HF- as well as SCF- and CI(SD)-pseudopotential calculations using the derived basis sets differ by less than 0.1 eV from corresponding all-electron results.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452288
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  • 10
    Electronic Resource
    Electronic Resource
    Comment on "A proposal for the proper use of pseudopotentials in molecular orbital cluster model studies of chemisorption'' (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 83 (1985), S. 913-913 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In recent SCF calculations for M5CO clusters (M=Cu, Ni, Al), Bagus et al. found that serious errors arise when pseudopotentials are introduced for the Cu and Ni atoms. Using the Cu pseudopotential and basis set given by Bagus et al., in SCF/CI calculations for Cu2, we find that serious errors arise indeed, but that the bulk of these errors can be eliminated by (i) a proper account of core–core interaction and (ii) enlargement of the basis set.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.449460
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