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  • 1
    Electronic Resource
    Electronic Resource
    An ab initio molecular dynamics study of the SN2 reaction Cl−+CH3Br→CH3Cl+Br− (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 10887-10894 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An ab initio molecular dynamics study of the SN2 reaction Cl−+CH3Br→CH3Cl+Br− has been performed at the Becke, Lee, Yang, and Parr (BLYP) level of theory by the blue-moon method. The potential energy and the free energy profile along the reaction coordinate have been determined and compared with the available experimental and calculated data. An analysis of the structural parameters along the reaction pathway is presented. Results of impact studies are also reported. It is shown that, depending on impact velocity, recrossing of the barrier can occur. Strong polarization effects are reported. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480490
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  • 2
    Electronic Resource
    Electronic Resource
    Orientational ordering in the mixed crystal Ar1−x(N2)x: A molecular dynamics study (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 8196-8203 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The mixed crystal Ar1−x(N2)x was studied by molecular dynamics simulations in the NPT ensemble for three selected concentrations. The α↔β transition was not observed, instead the low temperature α phase shows a transition to a plastic fcc phase. The mixed crystals with fcc arrangement tend to form orientationally ordered crystals. An orientational glass was obtained and characterized for x(similar, equals)0.7 and with an hcp structure in agreement with the experimental observations. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.473823
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  • 3
    Electronic Resource
    Electronic Resource
    A molecular dynamics simulation of the vibrational properties of the Ar1−x(N2)x crystal (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 6382-6389 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A classical molecular dynamics calculation of the vibrational properties (and in particular of the infrared and Raman response) of the Ar1−x(N2)x mixed crystal is presented based on an intermolecular interaction potential including electrostatic terms. The lattice and internal vibration region are discussed separately. The vibrational properties are correlated with the structural properties and with the orientational ordering in the crystals.© 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477281
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  • 4
    Electronic Resource
    Electronic Resource
    Structure of the strongly associated liquid antimony pentafluoride: An ab initio molecular dynamics study (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 7087-7093 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Under ambient conditions, pure antimony pentafluoride (SbF5) is a strongly associated liquid. Early NMR works established that the molecules oligomerize via cis-fluorine chains. We have employed ab initio molecular dynamics to investigate the structure of liquid SbF5. The simulation confirms the strong tendency of molecules to oligomerize via a barrierless, diffusion-limited process. The nature of the SbF5 chemical bond and the experimentally observed propensity to form cis-fluorine chains has been analyzed in terms of Wannier localized orbital functions. The calculation indicated a very strong ionic character for the Sb–F bond. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1463436
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  • 5
    Electronic Resource
    Electronic Resource
    Thermal effects on the Cl−+ClCH2CN reaction by Car-Parrinello molecular dynamics (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 117 (2002), S. 2199-2204 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The thermal effects on the ClCH2CN+Cl−SN2 reaction at 300 K have been studied by ab initio molecular dynamics. The role of the cyano-substituent is explained by the formation of a hydrogen bond and is discussed by comparison with the reactions of ClCH3 and Cl2CH2. It is shown that the interactions occurring in the prereactive complex are sufficiently strong to be effective also at high temperature. It is also shown that the temperature effects on the activation barrier are significant. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1489904
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  • 6
    Electronic Resource
    Electronic Resource
    An ab initio study of water molecules in the bromide ion solvation shell (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 196-202 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The solvation shell structure and dynamics of Br− in an aqueous solution of HBr (1.6 M) was studied, under ambient conditions, by ab initio molecular dynamics using the Car–Parrinello approach. The present calculations indicate that Br− is asymmetrically solvated by water. The calculated residence time of water in the inner Br− anion solvation shell agrees well with the most recent experimental estimate. Analysis indicates that the large anion scarcely influences the molecular dipole moment of solvation shell molecules.© 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1421366
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  • 7
    Electronic Resource
    Electronic Resource
    Microsolvation effect on chemical reactivity: The case of the Cl−+CH3Br SN2 reaction (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 4089-4098 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The microsolvatation of the SN2 reaction Cl−+CH3Br with one and two molecules of water has been investigated by ab initio molecular dynamics. The energy profile and the stationary points have been discussed. For the case of one molecule of water the thermal effects have been evaluated and some impact trajectories have been simulated. The results, in agreement with recent experimental results, suggest the noneffectiveness of the SN2 mechanism in the presence of solvatation. The analysis in terms of localized electron density has shown the importance of the H-bond between the chloride ion and the water molecule during the reaction path. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1348023
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