Collect. Czech. Chem. Commun. 1988, 53, 1981-1988

The computation of vibrational spectra of triplet species

B. Andes Hess, Jr.a, Jiani Hua, Lawrence J. Schaada and Petr Čárskyb

a Department of Chemistry, Vanderbilt University, Nashville, Tennessee 37235, U.S.A.
b The J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, 182 23 Prague 8, Czechoslovakia

Individual author index pages

Other CCCC articles of these authors

  • Libor Veis, Petr Čársky, Jiří Pittner and Josef Michl*
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  • Lidia Smentek* and B. Andes Hess, Jr.
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  • B. Andes Hess, Jr.* and Lidia Smentek
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  • B. Andes Hess, Jr.
    Formation of Ring A in the Biosynthesis of Hopanoids from Squalene. A Density Functional Study
    2004, Vol. 69, Issue 1, pp. 261–266 [Abstract]
  • Oscar Rey Puiggros, Jiří Pittner*, Petr Čársky*, Philipp Stampfuss and Wolfgang Wenzel
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    2003, Vol. 68, Issue 12, pp. 2309–2321 [Abstract]
  • B. Andes Hess, Jr.
    On the Concerted Ring Opening of Protonated Squalene Oxide and A-Ring Formation in the Biosynthesis of Lanosterol
    2003, Vol. 68, Issue 1, pp. 202–210 [Abstract]
  • Petr Čársky and Tomáš Reschel
    Evaluation of Molecular Integrals in a Mixed Gaussian and Plane-Wave Basis by Means of the Faddeeva Function and Its Derivatives
    1998, Vol. 63, Issue 8, pp. 1264–1284 [Abstract]
  • Petr Čársky, Vojtěch Hrouda, Vladimír Sychrovský, Ivan Hubač, Peter Babinec, Pavol Mach, Ján Urban and Jozef Mášik
    Brillouin-Wigner Perturbation Theory as a Possible more Effective Alternative to Many-Body Rayleigh-Schrodinger Perturbation Theory and Coupled Cluster Theory
    1995, Vol. 60, Issue 9, pp. 1419–1428 [Abstract]
  • Ladislav Češpiva, Vlasta Bonačič-Koutecký, Jaroslav Koutecký, Per Jensen, Vojtěch Hrouda, Petr Čársky, Vladimír Špirko and Pavel Hobza
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    1993, Vol. 58, Issue 1, pp. 24–28 [Abstract]
  • Rudolf Zahradník, Ota Brázda and B. Andes Hess, Jr.
    Beryllium and magnesium hydroxides and fluorides
    1991, Vol. 56, Issue 4, pp. 721–726 [Abstract]
  • Rudolf Zahradník and B. Andes Hess, Jr.
    Can fluorosyl hydride be formed or even prepared?
    1990, Vol. 55, Issue 4, pp. 890–895 [Abstract]
  • Rudolf Zahradník, Zdeněk Havlas, B. Andes Hess, Jr. and Pavel Hobza
    Properties and reactivity of first and second row hydrides. Introductory remarks, isomerizations, and inversion barriers of the AH2, AH3, AH4 and related systems
    1990, Vol. 55, Issue 4, pp. 869–889 [Abstract]
  • Vladimír Špirko, Svatopluk Civiš, Stanislav Beran, Petr Čársky and Jürgen Fabian
    Reduced double-minimum potential curves for XY3 pyramidal molecules
    1985, Vol. 50, Issue 7, pp. 1519–1536 [Abstract]
  • Joachim Sauer, Petr Čársky and Rudolf Zahradník
    INDO/S calculations on simple silicon compounds and some silicon organic molecules
    1982, Vol. 47, Issue 4, pp. 1149–1168 [Abstract]
  • Ivan Kozák, Vladimír Špirko and Petr Čársky
    Ab initio calculations of the ground state potential function of the hydroxyl anion by means of the many-body Rayleigh-Schrödinger perturbation theory
    1981, Vol. 46, Issue 11, pp. 2595–2599 [Abstract]
  • Ivan Kozák and Petr Čársky
    Ab initio calculation of the equilibrium constant of the reaction Na + H2O ⇌ NaOH + H
    1981, Vol. 46, Issue 9, pp. 2146–2148 [Abstract]
  • Petr Čársky and Ivan Hubač
    Correlation energy in triplet electronic states. Application of the many-body Rayleigh-Schrödinger perturbation theory in the restricted Roothaan-Hartree-Fock formalism
    1981, Vol. 46, Issue 6, pp. 1324–1331 [Abstract]
  • Pavel Hobza, Petr Čársky and Rudolf Zahradník
    The dimer (HCl)2: Stationary points on the SCF 4-31G energy hypersurface and the role of entropy in the dimer formation
    1979, Vol. 44, Issue 12, pp. 3458–3463 [Abstract]
  • Petr Čársky
    Quantum mechanical tunnelling in the processes D + H2 → DH + H and CH4 + H → CH3 + H2. Eckart's tunnelling corrections for rate constants given by ab initio calculations
    1979, Vol. 44, Issue 12, pp. 3452–3457 [Abstract]
  • Dietmar Heidrich, Pavel Hobza, Petr Čársky and Rudolf Zahradník
    Effect of correlation energy on the stability of classical and nonclassical structures of protonated benzene
    1978, Vol. 43, Issue 11, pp. 3020–3023 [Abstract]
  • Petr Čársky, Rudolf Zahradník, Miroslav Urban and Vladimír Kellӧ
    Ab initio calculations on the equilibrium constant of the reaction NH2- + H2 ⇌ NH3 + H- by the SCF and many-body Rayleigh-Schrӧdinger perturbation theory
    1978, Vol. 43, Issue 8, pp. 1965–1973 [Abstract]
  • Pavel Hobza, Petr Čársky and Rudolf Zahradník
    Semiempirical EPCE-F2σ correlation energies for Van der Waals complexes and energies of reaction
    1978, Vol. 43, Issue 3, pp. 676–680 [Abstract]