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  • 1
    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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  • 2
    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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  • 3
    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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  • 4
    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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  • 5
    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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  • 6
    Electronic Resource
    Electronic Resource
    Comparison of ab initio and semiempirical pseudopotentials for Ca in calculations for CaO (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 6348-6351 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Two recently reported pseudopotentials, an ab initio and a semiempirical one, both simulating the Ar-like core of the Ca atom, are compared in calculations for CaO. While the former pseudopotential leads to a collapse of the molecule in the X 1Σ+ ground state, such a collapse does not occur with the latter one. The reasons for this discrepancy are discussed and are attributed mainly to differences in the treatment of the higher l components of the pseudopotentials.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452420
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  • 7
    Electronic Resource
    Electronic Resource
    Relativistic and correlation effects in pseudopotential calculations for Br, I, HBr, HI, Br2, and I2 (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 84 (1986), S. 1606-1612 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Pseudopotentials are used for investigating the effects of relativity and correlation on atomic properties of Br and I, and on bond lengths and dissociation energies of the molecules HBr, HI, Br2, and I2. The pseudopotentials are adjusted to energies of Br6+ and I6+ on different levels of approximation: (i) to Hartree–Fock data for the nonrelativistic case, (ii) to Dirac–Fock data for the relativistic case, and (iii) to experimental energies for the relativistic case including correlation. At the highest level of approximation, atomic ionization energies, electron affinities, molecular dissociation energies, and bond lengths are obtained in good agreement with the experimental results.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.450454
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  • 8
    Electronic Resource
    Electronic Resource
    Energy-adjusted ab initio pseudopotentials for the rare earth elements (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 1730-1734 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Nonrelativistic and quasirelativistic energy-adjusted ab initio pseudopotentials substituting the 1s–3d core orbitals with corresponding spin–orbit operators for the rare earth elements Ce through Yb have been generated. Excitation and ionization energies from numerical pseudopotential calculations differ by less than 0.1 eV from corresponding numerical all–electron results. The pseudopotentials for Ce have been tested in molecular calculations for the 3Φ ground state of CeO. The derived spectroscopic constants from quasirelativistic pseudopotential CI(SD) calculations including Davidson's correction (Re=1.827 A(ring), De=6.95 eV, ωe=834 cm−1) are in good agreement with experimental values (Re=1.820 A(ring), De=8.19 eV, ωe=862 cm−1).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456066
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  • 9
    Electronic Resource
    Electronic Resource
    Singly ionized first-row dimers and hydrides calculated with the fully-numerical density-functional program numol (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 9216-9221 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Gradient corrected density functionals yield average errors in the ionization potentials of 0.3–0.8 eV. The average errors in the dissociation energies of the diatomic cations are similar to the corresponding errors of the neutral molecules, i.e., 0.2–0.6 eV. The wrong behavior of the potential curves of the dimer cations at large distances calculated with these functionals does not affect the accuracy of De.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463297
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  • 10
    Electronic Resource
    Electronic Resource
    Pseudopotential approaches to Ca, Sr, and Ba hydrides. Why are some alkaline earth MX2 compounds bent? (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 1360-1366 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Quasirelativistic and nonrelativistic 10-valence-electron pseudopotentials for Ca, Sr, and Ba are presented. Results of calculations with 6s6p5d basis sets for MH, MH+, and MH2 are compared with all-electron and 2-valence-electron pseudopotential calculations with and without core-polarization potentials. The 10-valence-electron pseudopotential approach agrees well with all-electron calculations. It circumvents problems for the 2-valence-electron pseudopotentials arising from an incomplete separation of valence and subvalence shells in polar molecular systems due to strongly contracted occupied (n−1)-d orbitals. All higher-level calculations show SrH2 and BaH2 to be bent with angles of ∼140° and 120°, respectively, while CaH2 is linear with a flat potential-energy surface for the bending motion. The use of a core-polarization potential together with the 2-valence-electron pseudopotential approach allows an investigation of the relative importance of core-polarization vs direct d-orbital bonding participation as reasons for the bent structures. The calculations strongly suggest that both contribute to the bending in SrH2 and BaH2. Even at the Hartree–Fock level of theory 10-valence-electron pseudopotential calculations given reasonable angles when the potential-energy surface is not exceedingly flat, and only moderately contracted basis sets including both compact d functions and diffuse p functions are used. The effect of core-valence correlation and the importance of f functions also are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459993
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