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
    The electronic and vibrational energies of two double-welled 3Σ+u states of He2 (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 4000-4007 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The potential energy curves for the 3Σ+u states of He2 which correspond to the interactions of He 1s2 1S with He 1s2s 3S and He 1s2s 3S with He 1s2s 3S are obtained from second-order configuration interaction calculations which themselves are based on a multiconfiguration self-consistent field calculation. The basis set includes functions obtained by optimizing the dipole, quadrupole, and octapole polarizability of the 3S atom and the dipole and quadrupole polarizabilities of the ground 1S atom. For the lowest 3Σ+u state we estimate the dissociation energy to be De =15 740±60 cm−1; we agree to within about 4 cm−1 with the observed vibrational energy level differences, and agree nicely with the position and depth of the short-range minimum deduced from spectra. We also obtain a potential hump at intermediate separations whose main features agree very well with those obtained from scattering experiments. The potential curve exhibits a van der Waals minimum about 3.82 cm−1 deep at about 11.6 a0. The excited 3Σ+u state has a deep metastable well at small internuclear separations as well as a well in the intermediate region which is about 3430 cm−1 deep.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452903
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Two-photon excitation of dense sodium vapor near the nd 2D5/2, 3/2 (n=3, 4, 5) levels: Na2 1 3Σ+g→1 3Σ+u excimer emission (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 7056-7064 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Laser excitation and ionization processes in dense (1–10 Torr) sodium vapor have been studied for laser wavelengths near the two-photon allowed nd 2D(n=3, 4, 5) and ns 2S(n=4, 5, 6) states. In particular, the 1 3Σ+g→1 3Σ+u excimer emission in Na2, predicted in 1980 by Konowalow and Julienne and observed recently by Dinev et al, was studied here in greater detail. Strong excimer emission (∼830 nm) was observed for two-photon pumping to both sides of the unresolved 4D states, and weak excimer emission was seen when pumping near the 5D levels. The excimer emission exhibits a complicated pump laser profile with a pronounced "dip'' at the 4d 2D two-photon resonance. Similarly, [2+1] photon ionization via the 3d 2D and 4d 2D states shows a dramatic decrease as the sodium density increases. These results can be attributed either to depleted 3d 2D or 4d 2D population due to stimulated electronic Raman scattering (SERS) or to the interference effects recently reported by Malcuit et al. and Krasnikov et al. and treated theoretically by Manykin and Afanas'ev and by Agarwal. It is argued that both mechanisms are operative. Strong ionization and SERS signals were observed at the hybrid resonances corresponding to 3p 2P3/2, 1/2 →4d 2D transitions; however, no excimer lasing at 830 nm was detected. No excimer emission was detected upon two-photon pumping near or at the 3d 2D or ns 2S(n=4, 5, 6) states. Based on these and other observations, the 1 3Σ+g→1 3Σ+u excimer emission is attributed to a molecular Raman process involving stimulated emission or six-wave mixing via a pathway of the type 1 3Σ+u→2hν 3Δu→j 3Πg→(k 3Πu, l 3Σ +u)→1 3Σ+g→1 3Σ +u .
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455335
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Damped dispersion energies of some van der Waals molecules (1985)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 89 (1985), S. 2804-2808 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100259a020
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 4
    Electronic Resource
    Electronic Resource
    Long-range interactions of sodium(3s2S) with sodium(3s2S) or sodium(3p2P) (1982)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 86 (1982), S. 1099-1102 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100396a010
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 5
    Electronic Resource
    Electronic Resource
    Energy of interaction of two hydrogen atoms using contracted Gaussian type valence-bond wavefunctions (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 1113-1129 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Valence-bond type wavefunctions based on contracted Gaussian atomic orbitals afford an adequate description of the potential of the ground 1Σg+ state of H2 for a wide range of internuclear separations. Semiempirical techniques for scaling the potential curve are evaluated. An efficient method for optimizing non-linear variables in the wavefunctions is explored.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090617
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 6
    Electronic Resource
    Electronic Resource
    Composition of the partial wave expansion as a parameter in the MSXα scheme (1979)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 1301-1305 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Nous étudions l'influence de la composition du développement en ondes partielles dans les calculs de type MSXα sur les énergies de liaison et les énergies orbitalaires pour N2, O2, et F2.
    Abstract: Wir untersuchen wie die Zusammensetzung der Partialwellenentwicklung in MSXα-Berechnungen Total- und Orbitalenergien für N2, O2, und F2 beeinflusst.
    Notes: We explore how the composition of the partial wave expansion in MSXα calculations affects the binding energies and orbital energies for N2, O2, and F2.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560160609
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 7
    Electronic Resource
    Electronic Resource
    The MTXαR method. The determination and use of “molecular” α values in molecular multiple scattering Xα calculations (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 12 (1977), S. 707-719 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A semiempirical approach is used to fix the α value for use in the extraatomic regions in multiple-scattering (MSXα) calculations which retain the muffin-tin treatment of the potential. Such a “molecular” α value for an atom is determined by requiring the corresponding homonuclear diatomic molecule to have its minimum at the experimentally determined equilibrium separation; hence they are called αR. Molecular αR values are determined for the ground state Li2 and F2 molecules and are tested in a calculation of the ground state LiF potential curve. We find a binding energy at the calculated equilibrium separation to be within 1% of the experimental value. The LiF curve based entirely on the ordinary atomic α values is substantially inferior. The present MTXαR approach appears to be competitive with others which are intended to improve the muffin-tin version of MSXα calculations.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560120409
    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...