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  • 1
    Digitale Medien
    Digitale Medien
    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
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: 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.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.454527
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  • 2
    Digitale Medien
    Digitale Medien
    Exchange interaction between two O2 molecules using the asymptotic method (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 416-423 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: The interaction between two O2(3Σ−g) molecules gives rise to three dimer states with spin quantum number S=0, 1, and 2. The splitting between the spin states is accurately represented by the Heisenberg Hamiltonian. Using the asymptotic method, an analytical expression for the exchange coupling parameter J is proposed. Such an expression, easily handable, furnishes a straightforward understanding of the behavior of J with the O2–O2 intermolecular separation, R. In the present paper, we have evaluated the exchange coupling parameter in a wide range of orientations of the monomers for various fixed values of R. Analytical expressions of J are given for various specific geometries in terms of a polynomial in (1/R) multiplied by an exponential part with an exponent of 3.6 A(ring)−1. Results are compared with experimental data and previous ab initio computations. A rather good qualitative agreement is found with ab initio calculations in the selected range of orientations and distances.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.468150
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  • 3
    Digitale Medien
    Digitale Medien
    Electronic structure of BaLi. I. Theoretical study (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 938-944 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Results of the first theoretical study of the electronic structure of all the molecular states of BaLi dissociating into the six lowest limits Ba+Li are reported. The method used is similar to that used previously with success to describe the molecule BaH [J. Chem. Phys. 96, 7646 (1992)]. For the bound states 2,4Λ(±) (spin–orbit effects neglected) and Ω(±) (spin–orbit effects included), all previously unknown values of a set of spectroscopic constants are displayed. They have been very helpful in the analysis of the (2)2Π→X 2Σ+ system of BaLi recently observed in our laboratory and presented in the following paper. An agreement of ≈1.5% for the energy Te of the (2)2Π state, as well as for rotational constants Bv=0 of both states (2)2Π and X 2Σ+ and of ≈9% for the spin–orbit parameter Av=0 of the (2)2Π state, is obtained between theoretical predictions and experimental observations.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.466575
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  • 4
    Digitale Medien
    Digitale Medien
    The (1)1Πg state of 39K2 revisited (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 2717-2726 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Vibrational levels up to v=107 of the (1)1Πg state of 39K2, which dissociates to K(4s)2S1/2+K(4p)2P3/2, have been observed in high-resolution Fourier transform records of C 1Πu→(1)1Πg fluorescence. From a revised analysis of this system, we have constructed a rotationless Rydberg–Klein–Rees (RKR) potential curve which extends to R=40.3 Å. Vibrational and rotational constants have been calculated from this curve. The parameters describing the Coulombic interactions between K(4s)+K(4p) atoms are given in a Hund's case (c) basis. From this work, the dissociation energy De for the (1)1Πg state is found to be 1290.30±0.02 cm−1, leading to a new value of Te=16 203.25±0.09 cm−1 for this state. © 1998 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.476870
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  • 5
    Digitale Medien
    Digitale Medien
    Static dipole polarizability of small mixed sodium–lithium clusters (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 5568-5577 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: We have measured the static dipole polarizability of Nay−xLix clusters (with y=2, 3, 4, and 8) by molecular beam deflection technique. For a given size, the polarizability of pure lithium clusters is smaller than the polarizability of pure sodium clusters. For mixed clusters, a smooth decrease in the polarizability is observed as the proportion of lithium atoms increases. For the NaLi molecule, both experimental permanent dipole and average polarizability have been obtained. Experimental results are compared to results of density functional theory and configuration interaction single and double (CISD) ab initio calculations. © 1999 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.478455
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  • 6
    Digitale Medien
    Digitale Medien
    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
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: 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.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.448222
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  • 7
    Digitale Medien
    Digitale Medien
    On the X 1∑+ state of KLi (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 4118-4124 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Laser-induced fluorescence spectra of the B–X system of 39K7Li, recorded on a Fourier transform interferometer, have allowed 47 vibrational levels of the electronic ground state to be observed. The ground state energies have been fitted to a Dunham polynomial expansion, and also directly to a numerical potential curve. Both fits reproduce the data to within the experimental accuracy of measurement (0.005 cm−1). © 2001 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.1388555
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  • 8
    Digitale Medien
    Digitale Medien
    Diabatic molecular states and the shielded diatomic orbital method. Evolution of two-interacting state systems for molecular hydrogen
    Amsterdam : Elsevier
    Chemical Physics 25 (1977), S. 171-181 
    Details
    ISSN: 0301-0104
    Quelle: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Thema: Chemie und Pharmazie , Physik
    Materialart: Digitale Medien
    URL: http://linkinghub.elsevier.com/retrieve/pii/0301-0104(77)87073-0
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  • 9
    Digitale Medien
    Digitale Medien
    Near-resonant electronic energy transfer induced by first- and second-order long-range potentials between the two states A^1Σ"u^+ and X^1Σ"g^+ of Li"2 and Na"2
    Amsterdam : Elsevier
    Journal of Molecular Spectroscopy 117 (1986), S. 206-215 
    Details
    ISSN: 0022-2852
    Quelle: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Thema: Chemie und Pharmazie , Physik
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1016/0022-2852(86)90150-5
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  • 10
    Digitale Medien
    Digitale Medien
    Potential energy curves for the 48 lowest-lying molecular states of LiH^+
    Amsterdam : Elsevier
    Journal of Molecular Spectroscopy 111 (1985), S. 20-25 
    Details
    ISSN: 0022-2852
    Quelle: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Thema: Chemie und Pharmazie , Physik
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1016/0022-2852(85)90063-3
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