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  • 1
    Electronic Resource
    Electronic Resource
    Theoretical study on the excited and ionized states of titanium tetrachloride (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 2561-2570 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The excitation and ionization spectra of TiCl4 have been studied theoretically by the symmetry adapted cluster (SAC)/SAC-CI and multireference CI (MRD-CI) methods. The calculated spectra show good agreement with the observed spectra. The present results indicate several new assignments for the excitation spectrum. The peaks below 8.0 eV are assigned to valence excitations and those at 9.35 and 10.04 eV are assigned to Rydberg-type excitations within chlorine ligands. The ordering of the ionized states in the outer valence region is (1t1)−1 〈 (3t2)−1 〈 (1e)−1 〈 (2t2)−1 〈 (2a1)−1, which supports the result of earlier Green's function calculations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463095
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  • 2
    Electronic Resource
    Electronic Resource
    Potential energy curves of the ground, excited, and ionized states of Ar2 studied by the symmetry adapted cluster-configuration interaction theory (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 6084-6092 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Symmetry adapted cluster-configuration interaction theory is applied to the calculation of potential energy curves for the ground, excited, and ionized states of Ar2. The excited states studied here dissociate into Ar(3p6)+Ar(3p54s1) and Ar(3p6)+Ar(3p54p1). Spin–orbit coupling is included by a semiempirical method. The present results, especially for the 4s Rydberg states, compare very well with the experimental results of absorption and emission spectra. Some new assignments of the observed spectra are given, particularly for excitations from bound excited states of Ar2.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458329
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  • 3
    Electronic Resource
    Electronic Resource
    Modifications for ab initio calculations of the moderately large-embedded-cluster model. Hydrogen adsorption on a lithium surface (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 6535-6543 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The moderately large-embedded-cluster (MLEC) model of Grimley, Pisani, Ravenek, and others are modified so that the model is more easily applicable to ab initio calculations. We give a linewidth to each discrete energy level of a cluster for simulating the density of states of a bulk metal and for preventing from the singularity. The dependence of the calculated results on this linewidth is shown to be small. Symmetric orthogonalization of a basis set and a new convergence algorithm are adopted in writing up our ab initio program. These modifications give a rapid convergence of the density matrix in the self-consistent-field calculation. Test calculations are performed for hydrogen adsorption on a Li (100) surface with the use of several cluster and embedded cluster models.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463682
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  • 4
    Electronic Resource
    Electronic Resource
    Theoretical study for the excited states of MoO4−nS2−n (n=0∼4) and MoSe2−4 (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 1865-1875 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ground and excited states of six molybdenum complexes, MoO4−nS2−n (n=0∼4) and MoSe2−4, are systematically studied by symmetry adapted cluster (SAC) and SAC-CI theories. In the ground states, the ionicity of MoO2−4 is much larger than those of MoS2−4 and MoSe2−4. The calculated electronic spectra compare well with the observed spectra. New systematic assignments of the spectra are given. Most of the peaks are assigned to the electron-transfer type transitions from ligands to the metal. Many assignments are different from the previous ones. The observed relationships in the electronic spectra of these complexes are examined and corrected. The solvation effect is argued briefly.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459064
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  • 5
    Electronic Resource
    Electronic Resource
    Dipped adcluster model for chemisorptions and catalytic reactions on a metal surface: Image force correction and applications to Pd–O2 adclusters (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 640-647 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Electrostatic term in the dipped adcluster model proposed previously is estimated by the method of image force. This is superior to the previous one which overestimates the electrostatic correction. The refined method is applied to the Pd–O2 adcluster dipped onto a free electron bath of the solid metal, the same system as reported previously. In addition to the highest spin coupling, the paired spin coupling is also applied. The former leads to a one-electron transfer and the latter a partial number (0.25) of electron transfer from a bulk metal into an adcluster. The geometry and the vibrational frequencies of the admolecule are not much affected by the electrostatic term, though the heat of adsorption is.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461414
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  • 6
    Electronic Resource
    Electronic Resource
    Mixed-exponentially generated wave function method for ground, excited, ionized, and electron attached states of a molecule (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 4296-4305 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Wave functions of excited, ionized, and electron attached states are produced by applying the excitator method to the mixed-exponentially generated (MEG) wave function for a ground state. This method is called excited-(EX-)MEG method and the computational algorithm is summarized. The MEG/EX-MEG method is a generalization of the SAC(symmetry adapted cluster)/SAC-CI method. Test applications are given for singlet, triplet, ionized, and anion states of hydrogen fluoride at different internuclear distances (R=Re, 2.1815 Re, and 3.2722 Re). Full-CI calculations are also done for all of these states in order to examine the accuracy of the MEG/EX-MEG method. It is good and reasonably constant among the various states with different energies, different multiplicities, different numbers of electrons, and different internuclear distances, though the sizes of the calculations are smaller than those of the conventional CI.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461752
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  • 7
    Electronic Resource
    Electronic Resource
    Theoretical study on the ground and excited states of MnO−4 (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 8287-8291 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The symmetry adapted cluster (SAC) and SAC-configuration interaction (SAC-CI) theories are applied to the calculations of the ground and excited states of MnO−4. With the use of three different active spaces, we examine the convergence of the results. Electron correlations work to relax charge polarizations of the Mn–O bonds in the ground state. The experimental spectrum of MnO−4 is well reproduced by the present calculations. All of the observed peaks are assigned to the electronic allowed transitions to the 1T2 excited states. They are characterized as the excitations from the nonbonding orbitals of oxygen to the antibonding orbitals between the metal and oxygens. For reasonable descriptions of the ground and excited states of MnO−4, electron correlations should be considered with the use of large enough active space for expressing the relaxations of valence electrons. In this sense, all of the previous theoretical assignments of the spectra are unreliable, since they are not the results of calculations including sufficient amount of electron correlations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461308
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  • 8
    Electronic Resource
    Electronic Resource
    Exponentially generated configuration interaction theory. Descriptions of excited, ionized, and electron attached states (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 6716-6727 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A method of calculating wave functions of excited, ionized, and electron attached states on the basis of the correlated wave function for the ground state is given. This method, called excitator method, is a generalization of the SAC-CI (symmetry adapted cluster–configuration interaction) method. The excitator method is applied to the exponentially generated configuration interaction (EGCI) method previously proposed. The computational algorithm is described and test applications are performed for several lower states of the singlet, triplet, ionized, and anion states of CO and C2 at different internuclear distances. The accuracy of the proposed EGCI method is shown to be good relative to the full-CI energies for various states with different multiplicities, different numbers of electrons, different single and multi-electron processes, and different internuclear distances. Although the sizes of the present test calculations are small, these properties are important for studying dynamics and reactions involving different electronic states.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460248
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  • 9
    Electronic Resource
    Electronic Resource
    Calculation of isotropic hyperfine coupling constants by the symmetry adapted cluster expansion configuration interaction theory (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 4185-4192 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The isotropic hyperfine coupling constants (HFCCs) are calculated for H2O+⋅, CH2O+⋅, CH3O⋅, CH3NH⋅, CH3CH2⋅, and CH3OCH+⋅3, using the method of SAC (symmetry adapted cluster expansion)-CI. After examining various basis sets, we found that the double-zeta quality basis sets of Dunning are the best among the sets examined. The calculated values agree fairly well with the experimental values. We point out that the conventional configuration selection based on the energy criterion has an inherent limit for the calculation of HFCCs. The influence of molecular vibrations on the HFCCs has been semiquantitatively examined for CH2O+⋅, CH3O⋅, CH3NH⋅, and CH3CH⋅2.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454854
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  • 10
    Electronic Resource
    Electronic Resource
    Exponentially generated configuration interaction (EGCI) method applied to high-spin multiplicity (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 99 (1993), S. 1952-1961 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The exponentially generated configuration interaction (EGCI) method is extended to high-spin multiplicity. This method, in which excited, ionized, and electron attached states are calculated on the basis of the correlated wave function of the ground state, is applicable to quasidegenerate states of various spin multiplicity and various number of excitation processes. The accuracy and efficiency of the EGCI method is examined for the high-spin quasidegenerate states with multiple excitation nature. Test calculations are performed for several high-spin states of C2, C2+, N2, N2+, and m-phenylenebis(methylene) (m-PBM) molecules. The EGCI method reproduces well the full-CI results in total energy, spectroscopic constants, and spin density distributions. The EGCI method is confirmed to be accurate and useful not only for investigating the energetics involved in the study of dynamics and reactions but also for studying spin density distributions of various spin multiplet states.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466201
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