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
Filter
  • 1985-1989  (2)
Source
Material
Years
Year
  • 1
    Electronic Resource
    Electronic Resource
    Coulomb interaction energy including overlap effects between two one-active electron atoms in various electronic states. Application to the interaction Li(2s)+Li(2s) (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 5663-5672 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Formulas for the matrix elements of the first- and second-order Coulomb interaction energy between two one-active electron atoms, either in ground or excited initial electronic states, are displayed for the region of small overlap. The appropriate two-center expansions of the electrostatic potential between two spherical charge distributions are explicitly used for overlapping as well as nonoverlapping regions. Test calculations have been performed for the interaction H(1s)+H(1s) at R=6 and R=8 a.u. The results obtained are in very good agreement with the literature reference values. Calculations have been performed for the first-order electrostatic and second-order induction and dispersion energies for the interaction Li(2s)+Li(2s) in the range 5≤R≤24 a.u. using a set of simple semiempirical functions for the Li atom. The results obtained for the dispersion terms are seen to be in an overall reasonable agreement with recent ab initio values. The increasing importance of both the induction terms and the so-called spherical dispersion terms E00iidisp with the decreasing values of R is emphasized. For the largest dispersion term, the relative contribution of the nonoverlapping and overlapping regions is discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454527
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Multipolar long-range electrostatic, dispersion, and induction energy terms for the interactions between two identical alkali atoms Li, Na, K, Rb, and Cs in various electronic states (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 82 (1985), S. 3224-3234 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: For the alkali dimers Li2, Na2, K2, Rb2, and Cs2 long-range potential energy curves of the molecular states corresponding to the asymptotes ns+ns and ns+np have been investigated from standard perturbation method up to second order in the multipolar expansion approximation of the interaction energy. Two different cases have been considered: (i) neglecting spin-orbit effects and then values of the long-range expansion coefficients Cn, n=(3), 6, 8, (10) have been determined (ii) including spin-orbit effects and then potential energy curves have been determined numerically and are graphically displayed. Very good agreement is obtained between present curves and very recent long-range experimental ones for the X 1Σ+g state of Li2 and for the X 1Σg+ and 1Πg states of Na2. The position and the energy of purely long-range extrema of the states 1u(2S1/2+ 2P1/2), 1u(2S1/2+2P3/2) and 0g−(2S1/2+2P3/2) have been determined for each alkali dimer investigated.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.448222
    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...