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  • 1990-1994  (3)
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Material
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Year
  • 1
    Electronic Resource
    Electronic Resource
    Correlated Monte Carlo wave functions for the atoms He through Ne (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 4172-4178 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We apply the variational Monte Carlo method to the atoms He through Ne. Our trial wave function is of the form introduced by Boys and Handy. We use the Monte Carlo method to calculate the first and second derivatives of an unreweighted variance and apply Newton's method to minimize this variance. We motivate the form of the correlation function using the local current conservation arguments of Feynman and Cohen. Using a self-consistent field wave function multiplied by a Boys and Handy correlation function, we recover a large fraction of the correlation energy of these atoms. We give the value of all variational parameters necessary to reproduce our wave functions. The method can be extended easily to other atoms and to molecules.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458750
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Correlated Monte Carlo wave functions for some cations and anions of the first row atoms (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 3382-3385 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We applied the variational Monte Carlo method to the computation of the correlation energy for several first row cations (Li+ through Ne+) and anions (B− through F−). In addition, we obtained estimates of their ionization potentials and electron affinities. The ionization potentials differ from the experimental results on the average by 0.11 eV and the electron affinites differ on the average by 0.07 eV.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463938
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    He2Cl2 and He3Cl2 van der Waals clusters: A quantum Monte Carlo study (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 6472-6480 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The results of the first variational and Green's function Monte Carlo calculations of the vibrational ground states of He2Cl2 and He3Cl2 van der Waals (vdW) clusters are presented in this paper. The quantum dynamics of all internal degrees of freedom are treated exactly. The ground state wave function of He2Cl2 is characterized by means of the probability distribution functions of the intermolecular degrees of freedom, which reveal an exceptionally fluxional vdW complex. A simple model for the ground state of HenCl2 vdW clusters was developed. The zero-point energies of He2Cl2 and He3Cl2 predicted by this model are in remarkable agreement (to within 0.6%) with the accurate results.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463708
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    Paper (German National Licenses)
    Fulltext
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