Library

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
    Helium atom scattering from isolated CO molecules on a Pt(111) surface: Experiment versus close-coupling calculations for a realistic He–CO potential (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 10538-10547 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The angular dependence of the elastic scattering of helium atoms from a low coverage (aitch-thetaCO=0.03) of randomly distributed isolated CO molecules adsorbed on a Pt(111) surface has been measured over a wide range of incident helium atom beam energies between Ei=5.25 and 62.1 meV. The results are compared with a close-coupling theory for a realistic He–CO potential. From a best fit of the experimental results the distance of the molecule from the surface and a modified gas phase He–CO potential are obtained. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481687
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Boundary condition determined wave functions for the ground states of one- and two-electron homonuclear molecules (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 7278-7289 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Simple analytical wave functions satisfying appropriate boundary conditions are constructed for the ground states of one-and two-electron homonuclear molecules. Both the asymptotic condition when one electron is far away and the cusp condition when the electron coalesces with a nucleus are satisfied by the proposed wave function. For H2+, the resulting wave function is almost identical to the Guillemin–Zener wave function which is known to give very good energies. For the two electron systems H2 and He2++, the additional electron–electron cusp condition is rigorously accounted for by a simple analytic correlation function which has the correct behavior not only for r12→0 and r12→∞ but also for R→0 and R→∞, where r12 is the interelectronic distance and R, the internuclear distance. Energies obtained from these simple wave functions agree within 2×10−3 a.u. with the results of the most sophisticated variational calculations for all R and for all systems studied. This demonstrates that rather simple physical considerations can be used to derive very accurate wave functions for simple molecules thereby avoiding laborious numerical variational calculations. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480102
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Asymptotic method for polarizabilities and dispersion coefficients: With applications to hydrogen and helium systems (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 3894-3904 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The asymptotic behavior of the atomic wave functions is used to show that high-order multipole moment matrix elements have a sharp peak when the excitation energy is equal to twice the ionization energy. This makes it possible to deduce the correct forms of the weighted sums involving these matrix elements. In this paper we demonstrate in the case of hydrogen and helium how these correct forms can be used to obtain accurate polarizabilities αL and dispersion coefficients C2n of arbitrary high L and n. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474766
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 4
    Electronic Resource
    Electronic Resource
    Interaction potentials and diffusion coefficients between sodium and rare gases (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 3825-3826 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Diffusion coefficients of Na in He, Ne, and Ar are calculated from the molecular Chapman–Enskog theory. For the Na–Ne system, only Patil's potential [J. Chem. Phys. 94, 8089 (1991)] among all proposed potentials predicts a temperature dependence of the coefficients that is in agreement with the available measurements. Besides providing reliable diffusion coefficients, present results validate Patil's theoretical method which has some unique and far-reaching features. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.473467
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 5
    Electronic Resource
    Electronic Resource
    Exchange energy of H2 calculated by the surface integral method with the Coulson–Fischer wave function (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 3823-3824 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The exchange energy of the H2 molecule in the chemical bond region is calculated by the surface integral method with the well known Coulson–Fischer wave function. Compared with the triplet–singlet energy difference from separate electronic structure calculations, the surface integral method is shown to be simple and accurate. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.473418
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 6
    Electronic Resource
    Electronic Resource
    The generalized Heitler–London theory for the H3 potential energy surface (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 3377-3386 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A systematic perturbation theory has been developed to analyze the terms contributing to the H3 potential energy surface. Group theory is used to find the irreducible representations of the Hamiltonian matrix elements which then are decoupled to their simplest level. In the case of diatomic molecules, this approach leads naturally to the Generalized Heitler–London (GHL) theory derived previously [K. T. Tang and J. P. Toennies, J. Chem. Phys. 95, 5918 (1991)]. Many previous semi-empirical potential surfaces for the H3 triatomic system including the well known LEPS surface are examined in the light of the present results. In particular, the Cashion–Herschbach (or diatomics-in-molecules without overlap) surface is shown to encompass far more information than previously recognized. The new theory now contains all the terms needed for an exact perturbation calculation of the potential energy surface. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479621
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 7
    Electronic Resource
    Electronic Resource
    Response to "Comment on ‘Quantum-mechanical scattering of an atom from a rigid hemisphere on a flat surface' " [J. Chem. Phys. 109, 6502 (1998)] (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 6504-6504 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477297
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 8
    Electronic Resource
    Electronic Resource
    Interpretation of helium atom scattering from isolated CO molecules on copper (001) based on an exact quantum mechanical model (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 1631-1633 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The previously reported scattering of He atoms from isolated CO molecules on Cu(001) has been reinterpreted using an exact quantum mechanical model assuming a hard hemisphere on a hard flat surface. From a best fit of all the observed oscillations for each incident energy an effective radius for the hemisphere is determined. The radius increases from a=2.4 to 4.4 Å as the incident energy decreases from 40.3 to 9.4 meV, as expected in view of the soft repulsion and long-range attraction of the true potential. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474514
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 9
    Electronic Resource
    Electronic Resource
    Van der Waals potentials of He2, Ne2, and Ar2 with the exchange energy calculated by the surface integral method (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 9502-9513 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A simple semiempirical potential for two-body multielectron systems is developed. The repulsion is obtained from the exchange energy that is calculated with the surface integral method. The main component of the attraction comes from the second-order polarization energy given by the damped dispersion series. The small contributions of the first-order polarization energy and the overlap integrals to the van der Waals potential are examined. Without any adjustable parameters, this theory is shown to give accurate potential curves for the He2, Ne2, and Ar2 systems. By absorbing the first-order polarization energy into the exchange energy expression and neglecting the small contribution of the overlap integrals, this theory reduces to the successful Tang–Toennies potential model. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.475246
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 10
    Electronic Resource
    Electronic Resource
    Three-body exchange energies in H3 and He3 calculated by the surface integral method (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 948-956 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Repulsive three-body exchange energies are calculated for H3 and He3 using a new method based on an extension of the surface integral method to three-body interactions. The dependence of the three-body exchange energies on the internuclear distances between 5 and 10 a0 is investigated for equilateral configurations. The angular dependence is also studied for geometries in which two distances are fixed at equal distances. Very good agreement with other calculations at the same level of approximation is obtained for H3 as well as for He3. The relative importance of the different electron permutations in He3 is discussed. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481875
    Library Location Call Number Volume/Issue/Year 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...