Library

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
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 6085-6092 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The electronic states of the ionic excimer Ar++2 are calculated using ab initio multireference configuration interaction and effective core pseudopotentials. Among states dissociating into Ar+(2P)+Ar+(2P), all are found to be repulsive, except the ground state, which occurs to be quasibound near Re=4.1a0 with a well depth of ≥230 cm−1. All states originating from Ar++(3P,1D,1S)+Ar are bound with dissociation energies in the range 3200–4500 cm−1 and equilibrium distances between 5.6a0 and 6a0. Simulation emission spectra from bound excited states are derived from the calculated potentials and the possible contribution of the Ar++2 ion to the third continuum fluorescence is discussed.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 2
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 4954-4964 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The electronic structure of small Nan, Na+n, Kn, and K+n alkali clusters (n≤6) is investigated using nonempirical core pseudopotentials, configuration interaction within a 3s/1p/1d Gaussian basis set per atom and including the core–valence interaction through a perturbative treatment. Equilibrium geometries, stabilities, ionization potentials, and fragmentation channels are derived and the role of electronic correlation in small alkali clusters is examined.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 3
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 7646-7655 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The electronic structure of BaH is investigated using a 10-electron relativistic pseudopotential on Ba, frozen core configuration interaction (CI) with three active electrons and core-polarization potential. Fine structure is taken into account with a semiempirical spin–orbit operator. The electronic properties of all states dissociating into Ba(6s2,6s15d1,6s16p1) +H(1s) are obtained and generally found in agreement with experiment within 0.03 A(ring) for equilibrium distances, 300 cm−1 for transition energies, 30 cm−1 for vibrational frequencies, except for the D 2Σ+ state. The methodology used in this work is discussed in the light of the results presented here.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 4
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 6093-6103 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The first Rydberg states of the Ar+2 molecular ion dissociating into Ar+(3p5,2P) +Ar*(3p54s,3,1P) are calculated using multireference configuration interaction and effective core pseudopotentials. At long internuclear distance, their electronic structure is shown to be determined by resonance interaction and the magnitude of the Rydberg electron-transfer integral, inducing long-distance wells with De in the range 0.6–0.8 eV around Re(approximately-equal-to)9.0a0. In the short distance range, the electronic structure can be understood as resulting from an ionic Ar++ core with an outer Rydberg electron, and bound or quasibound Rydberg states are obtained around Re∼4a0. The fluorescence spectra of those states are simulated and the possible intervention of the Ar+2 system in the third continuum spectrum is considered.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 5
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 6102-6124 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The potential energy curves for all the adiabatic Ω states dissociating into Kr+Kr, Kr+Kr*(5s,5s'), Kr+Kr*(5p), and some higher states are calculated using multireference perturbative CI algorithms (CIPSI/CIPSO) with relativistic averaged and spin–orbit core pseudopotentials. A partially diabatic representation of the potential curves rationalizes the complex features of the adiabatic states induced by numerous avoided crossings. A systematic comparison is carried out with extensive experimental data, including absorption from the ground state, fluorescence data, and transient absorption spectroscopy.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 6
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 433-440 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ab initio CI calculations have been performed for the HCl− system, using moderately large basis sets. For large interactomic distances, the potential curves of the three bound states (two 2∑+ and one 2Π) compare favorably with those previously computed with very large basis sets. The extension of a recently published procedure yields nearly diabatic potential curves for the unbound region, and enables to discriminate between valence-like resonant states, of essentially repulsive character and diffuse states, the potential curves of which parallel one of the neutral molecule curves; the former are nearly basis-set independent while the latter are sensitive to the basis. Estimations of the widths are also given. For the HCl equilibrium distance, the first 2∑+ "resonant state'' is located at 2.3 eV above the v=0 level of HCl, with a large width of 2 eV; the second 2∑+ and 2Π resonant states are located at 9.4 and 7.1 eV, respectively, with widths of 2.5 and 1.2 eV.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 7
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 1500-1515 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A pseudopotential hole-particle model (corresponding to the formalism introduced in paper I) is applied to the determination of the Rydberg states of the Ar2* excimer with and without spin–orbit coupling. All the Λ–Σ Rydberg states (without spin–orbit coupling) adiabatically dissociating into Ar+Ar* (4s,4p,3d,5s,5p,4d), are investigated and all Ω states adiabatically dissociating into Ar+Ar*(4s,4p) have been determined including spin–orbit coupling. The calculation also includes at short distance attractive molecular configurations diabatically correlated with higher atomic asymptotes. The nature of the Λ–Σ states is analyzed and assigned with reference to the Rydberg orbitals of the Kr* united atom limit. Extensive comparison with previous calculations and experiments is carried on. For the lowest ungerade states (1)1u, 0−u, (1)0+u, and (2)0+u, good quantitative agreement is found with experimental high resolution studies. Several members of Rydberg series are calculated and assigned, yielding intra-Rydberg transition energies (1)3Σ+u((1)1u,0−u)→m 3Πg or m 3Σ+g in good correspondence with recent intra-Rydberg spectroscopy experiments. In particular the present calculation provides a likely interpretation of the infrared spectra of Ar2* as due to (1)3Σ+u→(1)3Σ+g transitions with an upper corresponding Ω state (1)1g,0−g containing quasi-bound vibrational levels. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 8
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 9021-9026 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The temperature dependence of the emissions from the 0+(3P1)and 1(3P2) Kr*Ar exciplex states in the range 85–350 K was studied using time resolved techniques, vacuum ultraviolet synchrotron radiation, and argon samples doped with minimal amounts of krypton. As the temperature is increased, the emission shifts to the blue, its width increases by almost a factor of 2, and the line shape becomes asymmetrical. The experimental line shapes have been simulated by means of Franck–Condon density calculations using the available ground state potential of Aziz and Slaman [Mol. Phys. 58, 679 (1986)] and by modeling the exciplex potentials as Morse curves. The potential parameters for the 0+ and 1 states are re=5.05±0.01 and 5.07±0.01 a0, respectively; De=1150±200 cm−1 and β=1.4±0.1 a0−1 for both states. The latter two values yield ωe=140 cm−1 and ωexe=4.3 cm−1. The energy positions of the exciplexes's wells and their depths are compared with published results. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 9
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 6426-6438 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The electronic structure of IF is investigated using ab initio pseudopotentials and a variational/perturbative MRCI scheme (CIPSI/CIPSO). All the valence states dissociating into neutral asymptotes I(2P1/2,2P3/2)+F(2P1/2,2P3/2) and ionic asymptotes I+(3P2,3P1,3P0,1D2,1S0) +F−(1S0) are determined up to the region where they undergo avoided crossing with the neutral excited states dissociating into I*+F. The spectroscopic properties are derived and discussed in comparison with the available experimental results, with emphasis on the X, B, E, A, β, A′, and D′ states. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
  • 10
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 5694-5699 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The decomposition of metastable photoionized mass-selected alkali clusters is investigated using a tandem time-of-flight spectrometer. Na+n and K+n are found to decompose mainly by the evaporation of either a single neutral atom or a neutral dimer in a time scale of about 10 μs. The predominant fragmentation channels are found to follow the adiabatic dissociation channels associated with the lowest energies accordingly to our CI calculations. In the light of our experimental and theoretical results a comparison between the different calculations of the absolute atomization energies available in the literature is presented.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...