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  • 1
    Electronic Resource
    Electronic Resource
    Conformational properties and apparent dissociation constants of titrating polyelectrolytes: Monte Carlo simulation and scaling arguments (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 3365-3366 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Titrating polyelectrolytes with up to 2000 monomers are studied by Monte Carlo simulations. The polyelectrolyte, regarded to be a polyacid in a salt-free solution, is modelled with harmonic bonds between monomers that can be either neutral or negatively charged. The charges are allowed to fluctuate in a grand canonical ensemble and charged monomers interact via a Coulomb potential. Scaling laws expressing the root-mean-square end-to-end distance and the apparent dissociation constant as functions of the number of monomers and degree of ionization are obtained from a simple Flory approach. Comparisons with the simulation results show that these scaling laws describe a universal behavior for long and highly charged chains.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466378
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  • 2
    Electronic Resource
    Electronic Resource
    The water dimer interaction energy: Convergence to the basis set limit at the correlated level (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 4597-4605 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The water dimer interaction energy and its convergence to the basis set limit was investigated, with electron correlation effects treated at the level of second order Møller-Plesset perturbation theory (MP2). ANO-type and large uncontracted basis sets were used, spreading over a wide range in size; the biggest set included 1046 functions with angular momentum up to (l=7). Core correlation effects were treated accurately by augmenting the original valence basis with extended sets of core polarization functions. The MP2 dimer interaction energy at the basis set limit was determined to −4.94±0.02 kcal/mol, with a contribution due to core correlation of −0.04 kcal/mol. Furthermore, based on some elementary considerations from intermolecular perturbation theory, a simple procedure was devised, which brings the counterpoise corrected interaction energies of moderate basis set calculations closer to the basis set limit. The interaction energies so obtained turned out be surprisingly stable with respect to extensions of the basis set. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474820
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  • 3
    Electronic Resource
    Electronic Resource
    Singlet and triplet potential surfaces for the nickel-ethylene [Ni(C2H4)] complex. A CASSCF-CI study (1985)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 89 (1985), S. 2180-2186 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100257a009
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  • 4
    Electronic Resource
    Electronic Resource
    A CASSCF and CCI study of the formation of the Ni2(C2H4) complex (1989)
    Springer
    Theoretical chemistry accounts 75 (1989), S. 321-321 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00533197
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  • 5
    Electronic Resource
    Electronic Resource
    Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions (1991)
    Springer
    Theoretical chemistry accounts 79 (1991), S. 419-432 
    Details
    ISSN: 1432-2234
    Keywords: ANO ; Correlated molecular wave functions ; Second row atoms ; Ionization potential ; Electron affinity ; Polarizability
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Generally contracted basis sets for second row atoms have been constructed using the Atomic Natural Orbital (ANO) approach, with modifications for allowing symmetry breaking and state averaging. The ANOs are constructed by averaging over several atomic states, positive and negative ions, and atoms in an external electric field. The contracted basis sets give virtually identical results as the corresponding uncontracted sets for the atomic properties, which they have been designed to reproduce. The design objective has been to describe the ionization potential, the electron affinity, and the polarizability as accurately as possible. The result is a set of well balanced basis sets for molecular calculations. The starting primitive sets are 17s12p5d4f for the second row atoms Na-Ar. Corresponding ANO basis sets for first row atoms have recently been published.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01112569
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  • 6
    Electronic Resource
    Electronic Resource
    Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions (1990)
    Springer
    Theoretical chemistry accounts 77 (1990), S. 291-306 
    Details
    ISSN: 1432-2234
    Keywords: Atomic natural orbitals ; Basis sets ; General contraction
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Generally contracted basis sets for first row atoms have been constructed using the Atomic Natural Orbital (ANO) approach, with modifications for allowing symmetry breaking and state averaging. The ANOs are constructed by averaging over several atomic states, positive and negative ions, and atoms in an external electric field. The contracted basis sets give virtually identical results as the corresponding uncontracted sets for the atomic properties, which they have been designed to reproduce. The design objective has been to describe the ionization potential, the electron affinity, and the polarizability as accurately as possible. The result is a set of well-balanced basis sets for molecular calculations. The starting primitive sets are 8s4p3d for hydrogen, 9s4p3d for helium, and 14s9p4d3f for the heavier first row atoms.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01120130
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  • 7
    Electronic Resource
    Electronic Resource
    A CASSCF and CCI study of the formation of the Ni2(C2H4) complex (1987)
    Springer
    Theoretical chemistry accounts 71 (1987), S. 411-423 
    Details
    ISSN: 1432-2234
    Keywords: Organometallic bonding ; Ni-ethene complex ; Bond strength ; Structure ; CASSCF-CI
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Complete active space SCF and contracted CI calculations have been performed on the potential surface of the Ni2-C2H4 complex in the singlet state. The ethene geometry and position relative to Ni2 was optimized while the Ni-Ni distance was kept fixed at 2.5 Å. Four possible symmetric geometric arrangements were considered, yielding only an end on π-bonded structure as bound. This is a consequence of the charge buildup between the nickel atoms and charge depletion at the ends, coupled with electron mobility along the bond axis, in the nickel dimer. The energy minimum corresponds to a C2H4 moiety distorted 21% towards a C2H6 geometry, with a bond energy o 24.6 kcal/mol at the CCI level and 28.1 kcal/mol with cluster corrections included. The binding is described by a donation backdonation mechanism. These results are discussed in connection with earlier work on Ni(C2H4) and Ni2(C2H4) and in connection with experimental work.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00530240
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  • 8
    Electronic Resource
    Electronic Resource
    Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions (1995)
    Springer
    Theoretical chemistry accounts 90 (1995), S. 87-114 
    Details
    ISSN: 1432-2234
    Keywords: Atomic natural orbitals ; Basis sets ; General contraction
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Generally contracted Basis sets for the atoms H-Kr have been constructed using the atomic natural orbital (ANO) approach, with modifications for allowing symmetry breaking and state averaging. The ANO's are constructed by averaging over the most significant electronic states, the ground state of the cation, the ground state of the anion for some atoms and the homonuclear diatomic molecule at equilibrium distance for some atoms. The contracted basis sets yield excellent results for properties of molecules such as bond-strengths and-lengths, vibrational frequencies, and good results for valence spectra, ionization potentials and electron affinities of the atoms, considering the small size of these sets. The basis sets presented in this article constitute a balanced sequence of basis sets suitable for larger systems, where economy in basis set size is of importance.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01113842
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  • 9
    Electronic Resource
    Electronic Resource
    Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions (1995)
    Springer
    Theoretical chemistry accounts 92 (1995), S. 149-181 
    Details
    ISSN: 1432-2234
    Keywords: Basis sets ; Atomic natural orbitals ; General contraction
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Generally contracted basis sets for the first row transition metal atoms Sc-Zn have been constructed using the atomic natural orbital (ANO) approach, with modifications for allowing symmetry breaking and state averaging. The ANOs are constructed by averaging over the three electronic configurationsd n ,d n−1 s, andd n−2 s 2 for the neutral atom as well as the ground state for the cation and the ground state atom in an external electric field. The primitive sets are 21s15p10d6f4g. Contraction to 6s5p4d3f2g yields results that are virtually identical to those obtained with the corresponding uncontracted basis sets for the atomic properties, which they have been designed to reproduce. Slightly larger deviations are obtained with the 5s4p3d2f1g for the polarizability, while energetic properties still have only small errors. The design objective has been to describe the ionization potential, the polarizability and the valence spectrum as accurately as possible. The result is a set of well-balanced basis sets for molecular calculations, which can be used together with basis sets of the same quality for the first and second row atoms.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01114922
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  • 10
    Electronic Resource
    Electronic Resource
    A CASSCF-CI study of the coordination of ethylene with iron (1989)
    Springer
    Theoretical chemistry accounts 76 (1989), S. 33-46 
    Details
    ISSN: 1432-2234
    Keywords: Iron-ethylene ; CASSCF ; CI ; Transition metal complex
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Complete active space SCF, CASSCF, and contracted CI calculations have been performed on the π-bonded complex between ethylene and an iron atom. An extended basis set of the ANO type was used, which included polarization functions on all centers. The results indicate an attractive interaction between Fe 5 F(d7s) and ethylene, with an estimated binding energy of 14 kcal/mol. The low spin complex arising from Fe 3 F(d7s) was found to be bound with 18 kcal/mol. Both these potential minima are, however, above the ground state of the iron atom. It is concluded that the interaction between atomic ground state iron and ethylene is not of the normal π-bonded type, but is dominated by dispersion forces. A preliminary study showed this interaction to be almost isotropic, with no preferred site for the iron atom.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00526337
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