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  • 1
    Electronic Resource
    Electronic Resource
    Polarizabilities of azabenzenes (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 6301-6308 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: This paper presents static polarizabilities, polarizability anisotropies, second hyperpolarizabilities, and an analysis of the vibrational effects for these polarizabilities of azabenzenes calculated in the framework of density functional theory. All molecular geometries were fully optimized. The calculations of the polarizabilities and second hyperpolarizabilities have been performed using a finite field approach implemented in the density functional program ALLCHEM. The calculations were of all-electron type using a local exchange-correlation functional. The calculated polarizabilities are in excellent quantitative agreement with available experimental data. The effect of the replacement of CH groups by N atoms is discussed. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481191
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  • 2
    Electronic Resource
    Electronic Resource
    Photochemical Mechanism of the 1,3-Cycloaddition of Ethene to Benzene (1995)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 99 (1995), S. 3511-3513 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100011a017
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  • 3
    Electronic Resource
    Electronic Resource
    Reaction Pathways for the Photochemical Synthesis of Pentalene (1995)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 99 (1995), S. 5834-5837 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100016a017
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  • 4
    Electronic Resource
    Electronic Resource
    Topological analysis of the molecular electrostatic potential (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 4893-4905 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The topology of the molecular electrostatic potential of 18 molecules, calculated in the framework of Kohn–Sham density functional theory, is studied. For the location of the different kinds of critical points a newly developed search algorithm is applied. A chemical interpretation of the critical points in terms of lone pairs, π bonds, hybrid orbitals and other electronic structure elements is suggested. A Poincaré–Hopf relationship for the molecular electrostatic potential is derived, connecting electronic structure elements and electrostatic reactivity via the topology of the molecular electrostatic potential. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479749
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  • 5
    Electronic Resource
    Electronic Resource
    Static polarizabilities of Nan (n≤9) clusters: An all-electron density functional study (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 4613-4620 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: This paper presents static polarizabilities and polarizability anisotropies of sodium clusters up to nine atoms calculated in the framework of density functional theory. The calculations of the static polarizabilities and polarizability anisotropies have been performed using a finite field approach implemented in the density functional program ALLCHEM. The calculations were of the all-electron type. Local and gradient-corrected exchange-correlation functionals have been used. All molecular geometries were fully optimized at both levels of theory. A vibrational analysis was performed in order to discriminate between minima and transition state structures on the potential energy surfaces. Equilibrium geometries, bond distances, harmonic frequencies, static polarizabilities, and polarizability anisotropies for sodium clusters up to the nonamer are presented. The obtained results are compared with experimental data as well as with other theoretical results. The calculated and experimental polarizabilities are in good agreement. For the trimer and the hexamer, the effect of different isomers in the calculation of the polarizability was investigated. This work demonstrates that the used approach allows the prediction of reliable electro-optical properties of metallic systems. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479222
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  • 6
    Electronic Resource
    Electronic Resource
    An electrostatic model for physisorption at ionic solids: Application to CO adsorption on NaCl(100) (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 11060-11069 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An electrostatic model for physisorption at ionic solids is developed. It is based on the asymptotic density model recently introduced for the efficient calculation of electrostatic potentials. The shape of the interacting systems is generated by appropriate isodensity surfaces. An optimization procedure for orientational effects is described. The model is applied to the dimers of CO2 and H2O. Finally, the CO adsorption on NaCl(100) is simulated by NaCl clusters of varying surface size. The influence of the position and site of the adsorbed molecule, the size of the surface, and the optimization of the cluster on orientation and adsorption energy is presented and analyzed. It is found that the adsorption energy is primarily dependent on the distance between the nearest atoms of cluster and adsorbant, which is determined by the shape of the isodensity surface of the cluster and, to a lesser extent, by long range attractions. © 1994 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467857
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  • 7
    Electronic Resource
    Electronic Resource
    Quantum chemical study of carbon monoxide adsorption at the MgO(100) surface (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 5285-5289 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Semiempirical molecular orbital calculations are performed to study the physisorption of carbon monoxide molecules at the MgO (100) surface. This surface is simulated by clusters of different surface and layer sizes. Besides the submonolayer coverage four different types of monolayers are investigated. The stability and structure of the adsorbate system are determined. An adsorption energy per unit cell of the substrate is defined for a comparison of the stability of different monolayers with varying coverages. Agreement is found between the theoretical and experimental overlayer structure. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.472368
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  • 8
    Electronic Resource
    Electronic Resource
    A study of generalized potential surfaces (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 5895-5901 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The previously developed concept of generalized potential surfaces is applied to a three-state model system with a single nuclear coordinate. For polyatomic systems the method is reformulated in internal coordinates. On the basis of SINDO1 calculations a qualitative explanation of the nuclear coupling between the ground and first excited state of azulene is given.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453512
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  • 9
    Electronic Resource
    Electronic Resource
    Structure and stability of small copper clusters (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 4497-4507 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The structure and stability of small copper clusters with up to ten atoms has been determined both for the neutral and the ionic clusters with density functional calculations. The calculations were of all-electron type. The structure optimization and frequency analysis were performed on the local density approximation level with the exchange correlation functional by Vosko, Wilk, and Nusair. Subsequently improved calculations for the stability were based on the generalized gradient approximation, where the exchange correlation functional of Perdew and Wang was used. Finally, the binding energies, ionization potentials, electron affinities, and separation energies were calculated. The results show that the trends are in agreement with available experimental data. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1436465
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  • 10
    Electronic Resource
    Electronic Resource
    Calculation of heat capacities and entropies of metal halides with quantum chemical methods (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 5472-5481 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Statistical thermodynamics and quantum chemistry are combined to evaluate the temperature dependence of heat capacities Cp and entropies S for metal halides. Density functional calculations are used to supply the structural data and vibrational frequencies. The accuracy of these data is established by comparison with experimental data. It is shown that they provide a reliable basis for the calculation of Cp and S. Discrepancies between calculated values and experimental literature values can mainly be attributed to vibrational anharmonicities and contributions from excited electronic states. It is demonstrated that quantum chemical calculations can provide a powerful tool for systems where experimental data are not available. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1351879
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