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  • 1
    Electronic Resource
    Electronic Resource
    Ligand Field Effects in the Hydrated Divalent and Trivalent Metal Ions of the First and Second Transition Periods (1994)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 116 (1994), S. 8691-8704 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00098a032
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  • 2
    Electronic Resource
    Electronic Resource
    Theoretical Study on Water-Exchange Reactions of the Divalent and Trivalent Metal Ions of the First Transition Period (1994)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 116 (1994), S. 8705-8713 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00098a033
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  • 3
    Electronic Resource
    Electronic Resource
    A theoretical study of atomic fluorine chemisorption on the Ni(100) surface (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 4024-4030 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Cluster size convergency of the chemisorption energy has been studied for the case of fluorine on Ni(100). Bond preparation of the cluster is found to be equally important for fluorine as for the previously studied hydrogen chemisorption. An estimate of the chemisorption energy for fluorine in the fourfold hollow site of Ni(100) is reached based on the average value for the bond-prepared clusters, a correction for the use of one-electron ECP's, an estimate of the basis set limit and finally adding the effect of 3d correlation. The chemisorption energy is in this way estimated to be about 120 kcal/mol. Even though the bonding between fluorine and the surface should be regarded as almost totally ionic, there is still no correspondence between the chemisorption energy for a cluster and the highest ionization energy (Fermi level) of that cluster. The critical feature of bond preparation is that it allows the fluorine lone-pair electrons pointing down towards the surface to be fitted into the electronic structure of the cluster.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460679
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  • 4
    Electronic Resource
    Electronic Resource
    The effects of core (3d) correlation on chemisorption (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 4954-4957 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Large-scale calculations using atomic natural orbital (ANO) basis sets have been performed on Cu5O to establish the effects of correlation of the 3d shell on oxygen chemisorption. The largest calculation performed correlated 51 electrons in a basis set containing 205 ANO's. Correlation of the 3d shell is found to increase the chemisorption energy by 13(16±2) kcal/mol and decrease the height above the surface of the oxygen by 0.23(0.38) a0 with CI superposition error corrections included. The 2E state of the bare cluster is found to be stabilized by 10(8) kcal/mol relative to the 4A2 state as a result of 3d correlation. The values in parentheses were obtained using an approximate core–valence correlation operator which thus gives results in very good agreement with the core correlated calculations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458632
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  • 5
    Electronic Resource
    Electronic Resource
    On the dissociation energy of Mg2 (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 5377-5383 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The bonding in the X 1Σ+g state of Mg2 is investigated using near-complete valence one-particle Slater and Gaussian basis sets containing up to h functions. Full configuration interaction (FCI) calculations are used to calibrate four-electron correlation treatments. We show that the four-electron complete CI limit can be approached using a sequence of either second-order CI (SOCI) or interacting correlated fragment (ICF) calculations. At the valence level, our best estimate of the dissociation energy (De) is 464 cm−1. We show that this is a lower limit and probably within 5 cm−1 of the complete basis value. The inclusion of core–valence correlation using a model operator approach decreases De by about 35 cm−1 and increases the bond length by 0.03 a0, thereby yielding spectroscopic constants in good agreement with experiment. Attempts to compute the core–valence effect accurately by expanding the CI treatment were unsuccessful.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458515
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  • 6
    Electronic Resource
    Electronic Resource
    Cu 3d covalency in chemisorption? (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 4613-4616 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Two problems are addressed in the present study: the degree of copper 3d covalency involved in the chemisorption of oxygen at the fourfold hollow site of Cu(100) and the separability of the correlation energy into contributions from the 3d shells on copper and from the valence sp band. The investigation was carried out at the all-electron level using a Cu5 cluster as a model of the Cu(100) surface. The analysis shows that the 3d covalency is of practically no importance in the system considered, contributing only 1–3 kcal/mol to the total chemisorption energy of 89 kcal/mol. The correlation energy was found to be separable to within 5 kcal/mol. A configuration-interaction calculation on the Cu5O system using the one-electron effective core potential developed previously yielded a correlation energy in close agreement with the all-electron results.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456621
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  • 7
    Electronic Resource
    Electronic Resource
    Small Al clusters. II. Structure and binding in Aln (n=2–6, 13) (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 2205-2213 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The structure and stability of aluminum clusters containing up to six atoms have been studied using correlated wave functions and extended basis sets. The lowest energy structure is planar for Al4 and Al5, but three dimensional for Al6. The icosahedral, hcp, fcc, and two planar structures of Al13 were considered at the SCF level. The lowest energy structure is the icosahedron, but the planar structures are fairly low lying even in this case. A simplified description using two- and three-body interaction potentials is found to agree well with the ab initio structures and binding energies.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453147
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  • 8
    Electronic Resource
    Electronic Resource
    Positive ions of the first- and second-row transition metal hydrides (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 481-492 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Theoretical dissociation energies for the first- and second-row transition metal hydride positive ions are critically compared against recent experimental values obtained from ion beam reactive scattering methods. Theoretical spectroscopic parameters (re,ωe) and dipole moments are presented for the ground and several low-lying excited states. The calculations employ large Gaussian basis sets and account for electron correlation using the single-reference single- and double-excitation configuration interaction and coupled-pair-functional methods. The Darwin and mass-velocity contributions to the relativistic energy are included in the all-electron calculations on the first-row systems using first-order perturbation theory, and in the second-row systems using the Hay and Wadt relativistic effective core potentials. Owing to the smaller correlation effects in the second-row systems, the theoretical D0 values are probably at least as accurate as for the first row. Therefore, the theorectical D0 values for the second-row transition metal hydride positive ions should provide a critical measure of the experimental values, which are not as refined as many of those in the first transition row.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453594
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  • 9
    Electronic Resource
    Electronic Resource
    The computed spectrum of AlC (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 5747-5752 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The low-lying (up to about 40 000 cm−1) doublet and quartet states of AlC have been studied at the CASSCF and MRCI levels of theory. The bonding in the X 4Σ− state is shown to involve three one-electron bonds. The first excited state, a 2Π, lies about 8700 cm−1 higher and like the X 4Σ− state is derived from ground state Al and C, but has a two-electron π bond leading to a much shorter bond length. Those states derived from Al 3s13p2 are much higher in energy, since the promotion energy is not recovered by the formation of two-electron bonds. Transition moments are presented for all the dipole-allowed transitions. The very strong B 4Σ−–X 4Σ− transition near 22 600 cm−1 is probably the best way to observe AlC in either emission or absorption.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455550
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  • 10
    Electronic Resource
    Electronic Resource
    Theoretical spectrum of AlN (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 7354-7362 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The electronic states of AlN with excitation energies below about 35 000 cm−1 have been studied at the CASSCF and MRCI levels of theory. Less elaborate calculations have been performed for the low-lying states of AlN+. Although the results are not definitive, they strongly suggest a 3Π ground state for AlN with a very low-lying 3Σ− state, in analogy with the Al2 molecule. All of the strong transitions however involve the lowest 3Π state. The 3Π–3Π AlN band system observed in emission is assigned as the C3Π–X 3Π transition. The C 3Π radiative lifetime is estimated as 151, 163, and 175 ns for v'=0,1,2, respectively. However, these lifetimes may be significantly shortened due to predissociation by the (1) 5Π state. The calculated De of 2.35 eV for the ground state is about half that of the isovalent BN molecule. Thus the bonding in AlN is significantly weaker than for BN, owing to the smaller overlaps of the valence orbitals. Finally, transition moment functions are presented for many of the dipole-allowed transitions to aid further spectroscopic studies of AlN.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455266
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