Application of the effective valence shell Hamiltonian method to accurate estimation of valence

Chaudhuri, Rajat K.; Mudholkar, Ani
June 1997
Journal of Chemical Physics;6/8/1997, Vol. 106 Issue 22, p9252
Academic Journal
Discusses the use of the ab initio effective valence shell Hamiltonian (H [sup v] to compute the low lying vertical excitation energies and oscillator strengths for ethylene, trans-butadiene, benzene and cyclobutadiene. Agreement of calculated excitation energies with experiment and with valued from other highly correlated computations.


Related Articles

  • Lasing on the resonance transition in sodium atoms under nonresonant optical excitation. Markov, R. V.; Parkhomenko, A. I.; Plekhanov, A. I.; Shalagin, A. M. // Journal of Experimental & Theoretical Physics;Aug2009, Vol. 109 Issue 2, p177 

    Coherent emission on the 3 P–3 S resonance transition ( D line) of nonresonantly excited sodium atoms in a buffer gas atmosphere is studied experimentally and theoretically. Both forward and backward coherent emission on the D lines is observed relative to the propagation direction of a...

  • Prebreakdown excitation of crystals at double multiphoton resonance: I. Probabilities of interband transitions. Ivanov, A. V.; Perlin, E. Yu. // Optics & Spectroscopy;May2009, Vol. 106 Issue 5, p677 

    Expressions for the probabilities of l-photon transitions (for arbitrary l) between the upper valence band v and lower conduction band c at two-photon resonance on the adjacent transition between the band c and the upper conduction band c1 are obtained by means of the S transformation of the...

  • Theoretical studies of angle-resolved ion yield spectra of core-to-valence transitions of acetylene. Kimberg, Victor; Kosugi, Nobuhiro; Gel'mukhanov, Faris // Journal of Chemical Physics;3/21/2010, Vol. 130 Issue 11, p114302 

    Recent experimental results on angle-resolved photoion-yield spectroscopy (ARPIS) spectra near the core-to-valence excitation in acetylene show significant anisotropies in the spectral profile measured at 0° and 90° regarding to the polarization direction of x-ray photons. In the present...

  • Determination of the valence-band offset and its temperature dependence in isotypic heterojunctions p-AlxGa1-xAs/p-AlyGa1-yAs from C-V measurements. Zubkov, V. I.; Mel’nik, M. A.; Solomonov, A. V.; Pikhtin, A. N.; Bugge, F. // Semiconductors;Aug99, Vol. 33 Issue 8, p858 

    The isotypic heterojunctions p-Al[sub x]Ga[sub 1-x]As/p-Al[sub y]Ga[sub 1-y]As, grown by MOVPE on n-GaAs substrates, have been investigated by the voltage-capacitance method at temperatures ranging from 300 to 100 K. To determine the valence-band offset ΔE[sub v] and the built-in charge in...

  • Steric variation of the cerium valence in Ce[sub 2]Fe[sub 14]B and related compounds. Capehart, T.W.; Mishra, R.K. // Applied Physics Letters;12/27/1993, Vol. 63 Issue 26, p3642 

    Investigates the influence of site volume on the cerium valence in Ce[sub 2]Fe[sub 14]B, Ce[sub 2]Fe[sub 14]BH[sub x] and Ce[sub 2]Fe[sub 17] compounds. Crystal structures of the compounds; State of the Ce ion in Ce[sub 2]Fe[sub 14]B; Demonstration of a shift toward a gamma-like cerium state by...

  • Theoretical gain in compressive and tensile strained InGaAs/InGaAsP quantum wells. Corzine, S.W.; Coldren, L.A. // Applied Physics Letters;7/29/1991, Vol. 59 Issue 5, p588 

    Reports theoretical predictions of gain in strained indium gallium arsenide/indium gallium arsenic phosphide quantum wells. Determination of the valence subband structure; Alteration of the optical gain of the quantum well; Calculation of the peak material gain as a function of carrier density.

  • Transfer integrals in impurity clusters with mixed valence. Absorption spectrum and complex Faraday effect. Mitrofanov, V. Ya.; Fishman, A. Ya.; Fal’kovskaya, L. D. // Physics of the Solid State;May97, Vol. 39 Issue 5, p853 

    Reports on the modeling of an orbitally degenerate mixed-valence center and a complex with trigonal symmetry consisting of two magnetic ions with different configurations. Classification of nine of the lowest lying orbital levels of mixed-valence cluster; Behavior of the mixed-valence complex...

  • Partial density of states in the CuInSe2, valence bands. Loher, T.; Klein, A. // Journal of Applied Physics;6/15/1997, Vol. 81 Issue 12, p7806 

    Explores the measurement of the valence band spectra of a vacuum cleaved CuInSe2 surface using synchroton radiation at photon energies. Strong dependence of the photoionization cross section at atomic levels between 28 and 60e; Derived partial density of copper 3d states; Division of valence...

  • An investigation of energy-band offsets in the ZnSe/Zn[sub 1-x]Mg[sub x]S[sub y]Se[sub 1-y].... Shanhzad, K.; Petruzzello, J. // Applied Physics Letters;7/31/1995, Vol. 67 Issue 5, p659 

    Analyzes optical data from ZnSe strained-layer quantum wells surrounded by barrier layers to extract the band offsets. Implication of including ground state transitions in the analysis; Analysis of offsets based on 6 K photoluminescence excitation; Sensitivity of holes to valence band offset.


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics