ALBERT

All Library Books, journals and Electronic Records Telegrafenberg

X
feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
  • 1
    Electronic Resource
    Electronic Resource
    Magnetizability of Hydrocarbons (1994)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 116 (1994), S. 10135-10140 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00101a036
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    An efficient approach for calculating vibrational wave functions and zero-point vibrational corrections to molecular properties of polyatomic molecules (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 2668-2683 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have recently presented a formalism for calculating zero-point vibrational corrections to molecular properties of polyatomic molecules in which the contribution to the zero-point vibrational correction from the anharmonicity of the potential is included in the calculations by performing a perturbation expansion of the vibrational wave function around an effective geometry. In this paper we describe an implementation of this approach, focusing on computational aspects such as the definition of normal coordinates at a nonequilibrium geometry and the use of the Eckart frame in order to obtain accurate nonisotropic molecular properties. The formalism allows for a black-box evaluation of zero-point vibrational corrections, completed in two successive steps, requiring a total of two molecular Hessians, 6K–11 molecular gradients, and 6K–11 property evaluations, K being the number of atoms. We apply the approach to the study of a number of electric and magnetic properties—the dipole and quadrupole moments, the static and frequency-dependent polarizability, the magnetizability, the rotational g tensor and the nuclear shieldings—of the molecules hydrogen fluoride, water, ammonia, and methane. Particular attention is paid to the importance of electron correlation and of the importance of the zero-point vibrational corrections for obtaining accurate estimates of molecular properties for a direct comparison with experiment. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480841
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    The dispersion of the polarizability of C60: A confirmation of recent experimental results through theoretical calculations (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 4331-4332 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present frequency-dependent linear response calculations of the polarizability of C60 using a Hartree–Fock reference wave function. The results indicate that the apparent dispersion of the polarizability as extracted from two recent, independent experiments are slightly too large, although our results are consistent with both experiments to within experimental uncertainty. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1343899
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 4
    Electronic Resource
    Electronic Resource
    Electric field dependence of magnetic properties: Multiconfigurational self-consistent field calculations of hypermagnetizabilities and nuclear shielding polarizabilities of N2, C2H2, HCN, and H2O (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 8953-8966 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Multiconfigurational self-consistent field (MCSCF) response is used to study the electric field dependence of magnetizabilities and nuclear shielding constants for N2, C2H2, HCN, and H2O. London perturbation-dependent atomic orbitals are used to ensure gauge origin independence. The computed magnetizabilities and shielding derivatives show a strong electron correlation dependence. The N2 results confirm the conclusions of previous ab initio studies. For the other molecules, this is the first study of the above magnetic properties beyond the SCF approximation. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468949
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 5
    Electronic Resource
    Electronic Resource
    Multiconfigurational self-consistent field calculations of nuclear shieldings using London atomic orbitals (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 8178-8185 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Nuclear shielding calculations are presented for multiconfigurational self-consistent field wave functions using London atomic orbitals (gauge invariant atomic orbitals). Calculations of nuclear shieldings for eight molecules (H2O, H2S, CH4, N2, CO, HF, F2, and SO2) are presented and compared to corresponding individual gauges for localized orbitals (IGLO) results. The London results show better basis set convergence than IGLO, especially for heavier atoms. It is shown that the choice of active space is crucial for determination of accurate nuclear shielding constants.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466812
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 6
    Electronic Resource
    Electronic Resource
    Multiconfigurational self-consistent field calculations of nuclear magnetic resonance indirect spin–spin coupling constants (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 6822-6828 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ab initio calculations of all the nuclear magnetic resonance (NMR) indirect nuclear spin–spin coupling constants in the HN3 molecule and in four isomers of CH2N2 are described. For each molecule, SCF and two multiconfiguration self-consistent field (MCSCF) wave functions that take into account valence shell correlation effects are applied. All mechanisms contributing to the coupling constants are included. While the SCF results are meaningless, the agreement of the correlated values with those known from experiment is satisfactory. Our most accurate calculations are carried out with the wave functions previously used successfully to compute the NMR shielding constants. All parameters determining the NMR spectra of these molecules have thus been obtained at uniform accuracy from the same reference wave function.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468310
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 7
    Electronic Resource
    Electronic Resource
    Basis set convergence of atomic axial tensors obtained from self-consistent field calculations using London atomic orbitals (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 6620-6627 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Hartree–Fock calculations of atomic axial tensors (AATs) and atomic polar tensors (APTs) are presented for HF, H2O, NH3, CH4, cyclopropane, carbodiimide, allene, and oxirane. London atomic orbitals are used for the axial tensors. The basis set convergence of the London AATs is found to be considerably faster than for the distributed origins (DO) approach. Indeed, the convergence of the London axial tensors is comparable to that of the polar tensors, indicating that the differential intensities of vibrational circular dichroism can be calculated as accurately as the total intensities of infrared spectroscopy. Dipole and rotational strengths are reported for NHDT, trans-cyclopropane-1,2-d2, carbodiimide, allene-1,3-d2, and trans-oxirane-2,3-d2.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467019
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 8
    Electronic Resource
    Electronic Resource
    Generalized integral-screening for efficient calculations of nonlinear optical properties of large molecules (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 7973-7979 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We describe the implementation of integral screening in the integral-direct SCF calculation of cubic response functions. The screening is applied to all computational steps that involve the construction of Fock matrices or one-index transformed Fock matrices. We apply this implementation to study the length dependence of the polarizability and second hyperpolarizability of diphenylpolyenes. It is demonstrated that calculations of the second hyperpolarizability of molecules containing more than 140 atoms are now accessible by ab initio methods on a time scale that makes it of interest in real applications. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476237
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 9
    Electronic Resource
    Electronic Resource
    Electric and magnetic properties of fullerenes (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 572-577 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present fully analytical ab initio calculations of the electric polarizability, the second hyperpolarizability, and the magnetizability of the fullerenes C70 and C84 at the self-consistent field level of theory using large basis sets and—in the case of the magnetizability—London atomic orbitals in order to obtain gauge-origin independent results. These calculations are the first ab initio studies of such properties for C70 and C84, and all results are expected to be of near Hartree–Fock limit quality. By comparison with similar results reported earlier for C60, valuable insight into the electronic structure of the fullerenes is obtained. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476593
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 10
    Electronic Resource
    Electronic Resource
    The Cotton–Mouton effect of liquid water. Part II: The semi-continuum model (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 599-603 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present gauge-origin independent calculations of the Cotton–Mouton effect of liquid water. The liquid is represented by a semi-continuum model such that the central molecule is surrounded by its first solvation shell, which explicitly accounts for the strong interaction between the water molecule of interest and its closest neighbors. The long-range interactions with the solvent are modeled by a dielectric continuum surrounding the water molecule and the first solvation shell. We employ large basis sets, using London atomic orbitals in order to obtain gauge-origin independent results close to the Hartree–Fock limit. It is demonstrated that the direct interaction between neighboring molecules leads to a large effect on the calculated Cotton–Mouton constant, which undergoes a sign change from the gas to liquid phase, as observed previously for the linear electro-optical effect [K. V. Mikkelsen et al., J. Chem. Phys 102, 9362 (1995)]. Our best estimate for the molar Cotton–Mouton constant, −38.1⋅10−20 G−2 cm3 mol−1 (corrected for local field effects), is in reasonable agreement with the experimental value of −118(15)⋅10−20 G−2 cm3 mol−1. We expect that the remaining discrepancy is mainly due to an inadequate treatment of electron correlation. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.475422
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...