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  • 1
    Electronic Resource
    Electronic Resource
    Ab Initio Study of Nuclear Magnetic Shieldings and Ultraviolet Spectra for Hypothiocyanite and Its Isomers. The Molecular Structure of Hypothiocyanite (1995)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 117 (1995), S. 11523-11528 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00151a016
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  • 2
    Electronic Resource
    Electronic Resource
    Multiconfiguration self-consistent field quadratic response calculations of the two-photon transition probability rate constants for argon (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 4931-4935 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The two-photon transition probability rate constant for the transition from the ground state (1Se) to the 1De excited state of argon has been calculated by the means of multiconfiguration self-consistent field quadratic response methods. The rate constant for the 1De transition in the Hartree–Fock approximation is 0.119×10−50 cm4 s, while in the multiconfiguration Hartree–Fock calculation it is 0.191×10−50 cm4 s. The calculated rate constant is in an excellent agreement with the experimental rate constant of 0.205×10−50 cm4 s obtained as the sum of the rate constants for the transitions to the spin–orbit mixed 3p54p[3/2]J=2 (1De), 3p54p[5/2]J=2 (3De), and 3p54p'[3/2]J=2 (3Pe) states.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467415
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  • 3
    Electronic Resource
    Electronic Resource
    Numerical multiconfigurational Hartree–Fock calculations of spin and charge densities using the Hiller–Sucher–Feinberg operator identity (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 4895-4903 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The Hiller–Sucher–Feinberg operator has been implemented into the atomic finite-element multiconfiguration spin-restricted Hartree–Fock program lucas. The spin-dependent and spin-independent Hiller–Sucher–Feinberg operators have been tested on Li(2Se), Be(3Po), B(2Po), C(3Pe), N(4So), O(3Pe), and F(2Po) using numerical and Gaussian sp basis sets. In the basis-set calculations, the electron-charge densities at the nucleus obtained using the Hiller–Sucher–Feinberg operator are about 50 times more accurate than the values obtained using the δ-function operator. In the numerical correlation calculations, the spin densities at the nucleus obtained for Li, C, N, O, and F using the Hiller–Sucher–Feinberg operator converge faster with the size of the orbital space than those obtained using the δ-function operator, and for Be and B, the two spin-dependent operators perform about equally well. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469537
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  • 4
    Electronic Resource
    Electronic Resource
    A multiconfiguration self-consistent-field response study of one- and two-photon dipole transitions between the X 1Σ+ and A 1Π states of CO (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 4143-4150 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The one- and two-photon dipole transitions between the X 1Σ+ and the A 1Π states of CO have been studied by means of multiconfiguration self-consistent-field linear and quadratic response methods. The vibrationally averaged oscillator strength for the 0–0 one-photon dipole transition between the X 1Σ+ and A 1Π states obtained using the linear response method is 1.31×10−2 as compared to the experimental results of 0.96(14)×10−2, 1.08(7)×10−2, and 1.11×10−2. The two-photon transition probability rate constant, obtained using the quadratic response method, for the 0–1 vibrational band of the X–A transition of 7×10−59 cm4 s is more than six orders of magnitude smaller than the experimental result of 3.5×10−52 cm4 s. We suggest that the experiment should be reconsidered. The dipole moment of the A 1Π state obtained from quadratic response calculations on the ground state at R=2.332 a.u. is −0.0441 a.u. suggesting an anomalous polarity also for the A 1Π state. The experimental value is ±0.059(20) a.u. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468542
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  • 5
    Electronic Resource
    Electronic Resource
    Large multiconfiguration Hartree–Fock calculations on the hyperfine structure of B(2P) and the nuclear quadrupole moments of 10B and 11B (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 5051-5055 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The hyperfine parameters for B(2P) are studied using numerical multiconfiguration Hartree–Fock (MCHF) calculations. A newly developed finite-element MCHF program allowing very large configuration–interaction expansions is used. The magnetic hyperfine parameters obtained are 0.0879(28), 0.7817(11), and −0.1675(3) a.u. for the Fermi contact term, the orbital term, and the spin–dipolar term, respectively, as compared to the experimental values of 0.1016(62), 0.7783(16), and −0.1686(5) a.u. The nuclear quadrupole moments obtained by comparing computed electric field gradients with experimental nuclear quadrupole couplings constants are Q(10B)=0.084 59(24) b and Q(11B)=0.040 59(10) b.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460540
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  • 6
    Electronic Resource
    Electronic Resource
    Rovibrationally averaged nuclear magnetic shielding tensors calculated at the coupled-cluster level (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 11051-11059 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Nuclear magnetic shielding tensor functions for H2, HF, N2, CO, and F2 are calculated at the coupled-cluster singles and doubles level augmented by a perturbative correction for triple excitations [CCSD(T)]. The shielding constants for the lowest rovibrational states of these diatomics are obtained by solving the rovibrational Schrödinger equation with the finite-element method. For H, C, and F, absolute scales for the nuclear magnetic shielding constants have been obtained by combining computed diamagnetic shieldings with paramagnetic contributions deduced from measured spin-rotation constants and calculated rovibrational corrections. Since the experimental spin-rotation constants for N2 and CO are inaccurate, shielding scales for N and O based on coupled cluster calculations are probably the most accurate available. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.472905
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  • 7
    Electronic Resource
    Electronic Resource
    Finite element multiconfiguration Hartree-Fock calculations on carbon, oxygen, and neon: the nuclear quadrupole moments of carbon-11, oxygen-17, and neon-21 (1992)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 96 (1992), S. 627-630 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100181a022
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  • 8
    Electronic Resource
    Electronic Resource
    Response to "Comment on ‘The exactness of the extended Koopmans' theorem: A numerical study'' [J. Chem. Phys. 99, 6221 (1993)] (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 6222-6223 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The exactness of the extended Koopmans' theorem (EKT) has been studied by performing extensive multiconfiguration Hartree–Fock and configuration interaction calculations on excited states of Be and Be+. The results show that the EKT ionization potential for the Be(1S) to Be+(2P) ionization is not equal to the energy difference between the cation and the neutral atom. For Be(3P), two of the EKT ionization potential values approach, in the limit of a complete basis, the values of the ionization potentials obtained as the appropriate energy difference.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.465887
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  • 9
    Electronic Resource
    Electronic Resource
    The exactness of the extended Koopmans' theorem: A numerical study (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 3999-4002 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The exactness of the extended Koopmans' theorem has been studied by comparing multiconfiguration Hartree–Fock calculations on Be(1S) with configuration interaction calculations on Be+(2S) performed in the same basis. The lowest ionization potentials calculated as the energy difference between Be and Be+ and those obtained from the extended Koopmans' theorem approach each other with increased size of the orbital basis. The difference between the ionization potentials obtained in an 11s basis is 0.034 meV (1.2×10−6 a.u.), and in a 12s basis the difference is 0.019 meV (0.7×10−6 a.u.) which shows that the s-limits for the two ionization potentials are equal. Similarly, the sp-, and spd-, and the spdf-limits of the two ionization potentials approach each other in the limit of complete basis of the given irreducible representations, indicating that the extended Koopmans' theorem is exact for the lowest ionization potential.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.464028
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  • 10
    Electronic Resource
    Electronic Resource
    Finite element multiconfiguration Hartree–Fock determination of the nuclear quadrupole moments of chlorine, potassium, and calcium isotopes (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 7152-7158 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The nuclear quadrupole moments of chlorine, potassium, and calcium nuclei are determined by combining calculated electric field gradients at the nucleus with the experimental nuclear quadrupole coupling constants. The electric field gradients are obtained using large-scale finite-element multiconfiguration Hartree–Fock calculations on Cl(3p5;2P3/2), K(4p; 2P3/2), K(3p53d4s;4F9/2), and Ca(3d4s;1D2). The calculated nuclear quadrupole moments are Q(35Cl)=−81.65(80) mb, Q(37Cl)=−64.35(64) mb, Q(39K)=60.1(15) mb, Q(40K) =−74.9(19) mb, Q(41K)=73.3(18) mb, Q(41Ca)=−66.5(18) mb, and Q(43Ca) =−40.8(8) mb with the estimated uncertainty given within parentheses.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.464732
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