Collect. Czech. Chem. Commun. 1982, 47, 1149-1168

INDO/S calculations on simple silicon compounds and some silicon organic molecules

Joachim Sauera, Petr Čárskyb and Rudolf Zahradníkb

a Zentralinstitut fûr Physikalische Chemie, Akademie der Wissenschaften der DDR, 1199 Berlin-Adlershof, GDR
b J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, 121 38 Prague 2

Individual author index pages

Other CCCC articles of these authors

  • Libor Veis, Petr Čársky, Jiří Pittner and Josef Michl*
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    2008, Vol. 73, Issue 6-7, pp. 909–920 [Abstract]
  • Pavel Hobza*, Rudolf Zahradník and Klaus Müller-Dethlefs*
    The World of Non-Covalent Interactions: 2006
    2006, Vol. 71, Issue 4, pp. 443–531 [Abstract] [Full text pdf]
  • Rudolf Zahradník, Martin Srnec and Zdeněk Havlas*
    Electronic Spectra of Conjugated Polyynes, Cumulenes and Related Systems: A Theoretical Study
    2005, Vol. 70, Issue 5, pp. 559–578 [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]
  • Olaf Hübner and Joachim Sauer*
    Electronic States of Fe2S-/0/+
    2003, Vol. 68, Issue 2, pp. 405–422 [Abstract]
  • Joachim Sauer, Klaus-Peter Schröder and Volker Termath
    Comparing the Acidities of Microporous Aluminosilicate and Silico-Aluminophosphate Catalysts: A Combined Quantum Mechanics-Interatomic Potential Function Study
    1998, Vol. 63, Issue 9, pp. 1394–1408 [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]
  • Libuše Šroubková, Václav Horák and Rudolf Zahradník
    Is a Gas-Phase Cannizzaro-Type Reaction Perspective?
    1997, Vol. 62, Issue 2, pp. 147–153 [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]
  • Rudolf Zahradník, Pavel Hobza, Blanka Wichterlová and Jiří Čejka
    Isomorphous Substitution of Si for Al, Ga, Fe, In and B in Molecular Sieves of MFI Structure. A Quantum Chemical, Ammonia Desorption and Catalytic Activity Study of Framework Si-OH-M Acid Site Strength
    1993, Vol. 58, Issue 10, pp. 2474–2488 [Abstract]
  • Pavel Hobza and Rudolf Zahradník
    World of van der Waals Species
    1993, Vol. 58, Issue 7, pp. 1465–1475 [Abstract]
  • Ladislav Češpiva, Vlasta Bonačič-Koutecký, Jaroslav Koutecký, Per Jensen, Vojtěch Hrouda, Petr Čársky, Vladimír Špirko and Pavel Hobza
    Ab initio Calculations of the Rotation-Vibration Spectrum of Na3+
    1993, Vol. 58, Issue 1, pp. 24–28 [Abstract]
  • Rudolf Zahradník
    Properties and Reactivity of First and Second Row Hydrides. IV. Interactions Between Hydrides and Their Radical Ions
    1993, Vol. 58, Issue 1, pp. 1–10 [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]
  • Zdeněk Herman and Rudolf Zahradník
    Calculation of reaction energies for ion-molecule processes of first-row ions and their hydrides
    1989, Vol. 54, Issue 11, pp. 2910–2918 [Abstract]
  • Helena Petrusová, Zdeněk Havlas, Pavel Hobza and Rudolf Zahradník
    A theoretical study on acetylene dimer, acetylene-s-tetrazine and acetylene-benzene associates
    1988, Vol. 53, Issue 11, pp. 2495–2502 [Abstract]
  • Hartmut Mix, Joachim Sauer, Klaus-Peter Schröder and Angela Merkel
    Vibrational properties of surface hydroxyls: Nonempirical model calculations including anharmonicities
    1988, Vol. 53, Issue 10, pp. 2191–2202 [Abstract]
  • B. Andes Hess, Jr., Jiani Hu, Lawrence J. Schaad and Petr Čársky
    The computation of vibrational spectra of triplet species
    1988, Vol. 53, Issue 9, pp. 1981–1988 [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]
  • 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]
  • Jiří Dolanský, Stanislav Heřmánek and Rudolf Zahradník
    Electronic structure and 11B-NMR spectra of nine-vertex heteroboranes: 4-CB8H14, 4-NB8H13, 4-SB8H12 and 4,6-C2B7H13
    1981, Vol. 46, Issue 10, pp. 2479–2493 [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]
  • Boris F. Minaev and Rudolf Zahradník
    Calculations of quartet state spectra for diatomic species by INDO CI method including spin-orbit coupling perturbation
    1981, Vol. 46, Issue 1, pp. 179–193 [Abstract]
  • Pavel Hobza, Jiří Pancíř and Rudolf Zahradník
    Nature of stationary points on CNDO/2 energy hypersurfaces of van der Waals molecules formed by polar molecules
    1980, Vol. 45, Issue 5, pp. 1323–1330 [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]
  • Nguyen Duc Thang, Pavel Hobza, Jiří Pancíř and Rudolf Zahradník
    Semiempirical energy hypersurface of the formaldehyde-water complex and methyl derivatives thereof
    1978, Vol. 43, Issue 5, pp. 1366–1374 [Abstract]
  • Zdeněk Havlas, Pavel Hobza and Rudolf Zahradník
    An attempt to construct a hybrid intermolecular potential
    1978, Vol. 43, Issue 5, pp. 1356–1365 [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]