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  • 1
    Electronic Resource
    Electronic Resource
    Ab initio studies of the reactions of M(1S, 3P, and 1P) with SiH4 (M=Cd, Hg) (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 11315-11322 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The reactions of Cd(1S:5s2,3,1P:5s15p1) and Hg(1S:6s2,3,1P:6s16p1) with SiH4 have been studied through multiconfiguration self-consistent-field (MCSCF) (with relativistic effective core potentials) followed by extensive variational and perturbational second-order multireference Möller–Plesset configuration interaction by perturbation selected by iterative process (CIPSI) calculations using extended Gaussian basis sets. It was found that both metal atoms in their 3P(ns1np1) state break the Si–H bond of silane spontaneously, leading directly to the MH+SiH3 final products, in agreement with the experimental results of this reaction for Cd. One important qualitative difference between the Cd and Hg(3P) reactions is that for the former an unstable intermediate was found, whereas for the latter no intermediate exists at all. Again, for both atoms, the 1P(ns1np1) state is also inserted in the Si–H bond and the corresponding interaction surface shows an avoided crossing with the lowest-lying X1A′ potential surface, adiabatically correlated with the M(1S:ns2)+SiH4 reactants. This interaction leads eventually to the MH+SiH3 products. The structure of these HMSiH3 intermediates, diabatically correlated with the M(1P:ns1np1)+SiH4 reactants, was carefully studied, as well as the dissociation channels leading to the MH+SiH3 and H+MSiH3 products. Accurate energy differences between all these species are also reported. The theoretical results obtained for the mercury reaction are discussed in light of the very recent experimental results of Legay-Sommaire and Legay [J. Phys. Chem. A 102, 8579 (1998)] for the insertion of Hg(3P:4s14p1) in SiH4 over N2 and rare gas matrices. Our results confirm their conclusion that the photochemical insertion of Hg(3P) into the Si–H bond of silane proceeds without any activation barrier. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479072
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  • 2
    Electronic Resource
    Electronic Resource
    Ab initio study of the reactions of Zn(1S, 3P, and 1P) with SiH4 (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 6627-6633 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The reactions of Zn(1S, 3P, and 1P) with SiH4 have been studied through multiconfigurational self-consistent field (with relativistic effective core potentials) followed by extensive variational and perturbational second-order multireference Möller–Plesset configuration interaction by perturbation selected by iterative process calculations using extended Gaussian basis sets. The Zn atom in the 3P(4s14p1) state breaks the Si–H bond of silane spontaneously, leading directly to the ZnH+SiH3 final products, in agreement with experimental results. The 1P(4s14p1) Zn atom is also inserted in the Si–H bond and the corresponding interaction surface shows an avoided crossing with the lowest-lying X 1A′ potential surface, adiabatically correlated with the Zn(1S:4s2)+SiH4 reactants. This interaction leads also to the ZnH+SiH3 products. The structure of the HZnSiH3 intermediate product was carefully studied as well as the dissociation channels leading to the ZnH+SiH3 and H+ZnSiH3 products. Accurate energy differences between these species are also reported. The qualitative difference in the behavior of the 3P(4s14p1) Zn reaction with methane and silane has been explained by analyzing the corresponding potential energy surfaces; the present results confirm the C–H bond steric hindrance hypothesis advanced by Wang et al. [J. Chem. Phys. 104, 9401 (1996)]. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474905
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  • 3
    Electronic Resource
    Electronic Resource
    Ab initio studies of the reactions of Cu(2S, 2D, and 2P) with SiH4 and GeH4 (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 928-935 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The interactions of Cu(2S:3d104s1, 2D:3d94s2, and 2P:3d104p1) with SiH4 and GeH4 were studied by means of Hartree–Fock–SCF and multiconfigurational-SCF followed by variational and multireference second order Möller–Plesset perturbational configuration interaction (CIPSI) calculations, using relativistic effective core potentials. The Cu atom in its 2P(3d104p1) state is inserted in the Si–H and Ge–H bonds. In both interactions their corresponding 5 2A′ potential energy surfaces are initially attractive and become repulsive only after having encountered the avoided crossing region with the initially repulsive 4 2A′ surface adiabatically linked with the Cu(2D:3d94s2)–SiH4(GeH4) fragments. The three 2A′ curves derived from the interaction of the Cu(2D:3d94s2) atom with silicon (or germane) molecule are initially repulsive. Each one of them shows two avoided crossings and its lowest lying 2 2A′ curve goes sharply down until it meets the X 2A′ curve adiabatically linked with the Cu(2S:3d104s1)+SiH4(GeH4) asymptotes. The 2 2A′ curve becomes repulsive after the avoided crossing with the X 2A′ curve. The lowest-lying X 2A′ potential leads to the HCuZH3 X 2A1 (Z=Si, Ge) intermediate molecule. This intermediate molecule, diabatically correlated with the Cu(2P:3d104p1)+ZH4 fragments which lie 5.8 and 1.6 kcal/mol, respectively, above the ground state reactants, have been carefully characterized as well as the dissociation channels leading to the CuH+ZH3 and H+CuZH3 products. These products are reached from the HCuZH3 intermediates without activation barriers. This work suggests that the simultaneous photoexcitation of the Cu atom in presence of silane and germane molecules in the gas phase could be used to produce better quality a-SiGe:H thin films. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1427713
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  • 4
    Electronic Resource
    Electronic Resource
    Ab initio studies of the reactions of M(1S,3P, and 1P) with GeH4 (M=Cd, Hg) (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 2647-2652 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The interaction of Cd(1S:5s2, 3,1P:5s15p1) and Hg(1S:6s2, 1,3P:6s16p1) with GeH4 were studied by means of Hartree–Fock self-consistent field (SCF) and multiconfigurational SCF plus variational and multireference second order Möller–Plesset perturbational configuration interaction (CIPSI) calculations, using relativistic effective core potentials. It was found that both metal atoms in their 3P(ns1np1) state break spontaneously the Ge–H bond of the germane molecule, giving place to the MH+GeH3 (M=Cd, Hg) final products. For both atoms, the 1P(ns1np1) state is also inserted in the Ge–H bond and the corresponding interaction surface shows an avoided crossing with the lowest-lying X 1A′ potential surface adiabatically linked with the M(1S:ns2)+GeH4. This interaction leads eventually to the MH+GeH3 products. The HMGeH3 X 1A1 (M=Cd, Hg) intermediate molecules, diabatically correlated with the M(1P:ns1np1)+GeH4, which lie 13.6 and 21 kcal/mol, respectively, above the ground state reactants, have been carefully characterized as well as the dissociation channels leading to the MH+GeH3 and H+MGeH3 products. These products are reached from the HMGeH3 intermediates without activation barriers. Accurate energy differences for all these species are reported. This work suggests that the simultaneous photoexcitation of Cd and Hg atoms in the presence of silane and germane molecules in the gas phase could be used to produce better quality a-SiGe:H thin films. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1337863
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  • 5
    Electronic Resource
    Electronic Resource
    Theoretical studies on hydrogen activation by iridium dimers (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 70 (1998), S. 1029-1035 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The basic and fundamental mechanisms governing the catalytic reaction of small iridium clusters with H2 are presented here with the purpose to determine its behavior in hydrogenation reactions. The iridium dimer/s lowest states in interaction with H2 potential energy surface were obtained using ab initio multiconfigurational self-consistent-field calculations (MC-SCF), with relativististic pseudopotentials. The electronic correlation contribution was included by configurations interaction (CI) calculations, which considered a variational part plus a second-order perturbative part. The Ir2+H2 reactions were developed in the C2v symmetry. The Ir2's five lowest electronic states were determined, 5Πg, 3Πg, 1Σg+, 3Σu+, and 5Σg, and studied when reacted with H2. It was found that the iridium dimer, in these five states, might capture and break the H—H bond, spontaneously in certain cases and after surmounting activation barriers in other cases.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 1029-1035, 1998
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
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