Collect. Czech. Chem. Commun. 1985, 50, 1519-1536
https://doi.org/10.1135/cccc19851519

Reduced double-minimum potential curves for XY3 pyramidal molecules

Vladimír Špirkoa, Svatopluk Civišb, Stanislav Berana, Petr Čárskya and Jürgen Fabianc

a The J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, 121 38 Prague 2, Czechoslovakia
b Department of Inorganic Chemistry, Charles University, 128 40 Prague 2, Czechoslovakia
c Department of Chemistry, Technical University of Dresden, 8027 Dresden, G.D.R.

Individual author index pages


Other CCCC articles of these authors

  • Ota Bludský, Petr Nachtigall and Vladimír Špirko*
    Vibrational dynamics of adsorbed CO2: Separability of the CO2 asymmetric stretching mode
    2011, Vol. 76, Issue 6, pp. 669–682 [Abstract]
  • Vladimír Špirko*, Xiangzhu Li and Josef Paldus
    Potential energy curve of N2 revisited
    2011, Vol. 76, Issue 4, pp. 327–341 [Abstract]
  • Libor Veis, Petr Čársky, Jiří Pittner and Josef Michl*
    Coupled Cluster Study of Polycyclopentanes: Structure and Properties of C5H2n, n = 0-4
    2008, Vol. 73, Issue 11, pp. 1525–1551 [Abstract]
  • Vladimír Špirko, Ota Bludský and Wolfgang P. Kraemer*
    Energies and Electric Dipole Moments of the Bound Vibrational States of HN2+ and DN2+
    2008, Vol. 73, Issue 6-7, pp. 873–897 [Abstract]
  • Hanka Sormova, Roberto Linguerri, Pavel Rosmus*, Jürgen Fabian and Najia Komiha
    On the Electronic States of S4+ and S4- Isomers
    2007, Vol. 72, Issue 1, pp. 83–99 [Abstract]
  • Vladimír Špirko
    Potential Energy Curve of N2 in Its Ground Electronic State
    2005, Vol. 70, Issue 6, pp. 731–739 [Abstract]
  • Veronika Horká, Svatopluk Civiš*, Vladimír Špirko and Kentarou Kawaguchi
    The Infrared Spectrum of CN in Its Ground Electronic State
    2004, Vol. 69, Issue 1, pp. 73–89 [Abstract]
  • Oscar Rey Puiggros, Jiří Pittner*, Petr Čársky*, Philipp Stampfuss and Wolfgang Wenzel
    Multireference Brillouin-Wigner Coupled Cluster Singles and Doubles (MRBWCCSD) and Multireference Doubles Configuration Interaction (MRD-CI) Calculations for the Bergman Cyclization Reaction
    2003, Vol. 68, Issue 12, pp. 2309–2321 [Abstract]
  • Michal Juřek, Vladimír Špirko and Wolfgang P. Kraemer
    Expectation Values of Quasibound States: Nuclear Quadrupole Coupling Constants of BH in the X1 Σ+ and B1 Σ+ States
    1998, Vol. 63, Issue 9, pp. 1309–1320 [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]
  • Cordula Rauwolf, Achim Mehlhorn and Jürgen Fabian
    Binding Energies of Organic Charge-Transfer Complexes Calculated by First-Principles Methods
    1998, Vol. 63, Issue 8, pp. 1223–1244 [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]
  • Andrzej J. Sadlej, Ota Bludský and Vladimír Špirko
    Vibrational Dynamics of the H2O . HF Complex. Potential Energy and Electric Dipole Moment Surfaces
    1993, Vol. 58, Issue 12, pp. 2813–2830 [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]
  • Jürgen Fabian and Peter Birner
    A theoretical study of the disulfide/dithione valence isomerism
    1988, Vol. 53, Issue 9, pp. 2096–2115 [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]
  • Jan Vojtík, Vladimír Špirko and Per Jensen
    Vibrational energies of H3+ and Li3+ based on the diatomics-in-molecules potentials
    1986, Vol. 51, Issue 10, pp. 2057–2062 [Abstract]
  • Roland Mayer, Gunter Domschke, Siegfried Bleisch, Jürgen Fabian, Anton Bartl and Andrej Staško
    1,2,3-Dithiazolyle, eine neue Klasse persistenter Radikale
    1984, Vol. 49, Issue 3, pp. 684–703 [Abstract]
  • Miloš Nepraš, Miloš Titz, Jürgen Fabian and Bohuslav Gaš
    Electronic absorption, fluorescence and polarisation spectra of α,β-diamino-9,10-anthraquinones and their interpretation by the method of configuration analysis
    1982, Vol. 47, Issue 10, pp. 2604–2614 [Abstract]
  • Miloš Nepraš, Miloš Titz, Bohuslav Gaš and Jürgen Fabian
    Electronic absorption, fluorescence and polarisation spectra of β,β'-diamino-9,10-anthraquinones and their interpretation by the method of configuration analysis
    1982, Vol. 47, Issue 10, pp. 2594–2603 [Abstract]
  • Miloš Nepraš, Bohuslav Gaš, Jürgen Fabian and Miloš Titz
    Electronic absorption, fluorescence and polarisation spectra of α,α'-diamino-9,10-anthraquinones and their interpretation by the method of configuration analysis
    1982, Vol. 47, Issue 10, pp. 2583–2593 [Abstract]
  • Miloš Nepraš, Jürgen Fabian, Miloš Titz and Bohuslav Gaš
    Electronic absorption, fluorescence and polarisation spectra of 1- and 2-amino-9,10-anthraquinones and their interpretation by the method of configuration analysis
    1982, Vol. 47, Issue 10, pp. 2569–2582 [Abstract]
  • Stanislav Beran
    Quantum chemical study of physical characteristics of Co- and Ni-faujasites
    1982, Vol. 47, Issue 5, pp. 1282–1289 [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]
  • Miloš Nepraš, Jürgen Fabian and Miloš Titz
    Interpretation of electronic spectra of linear polynuclear p-quinones by the method of configuration analysis
    1981, Vol. 46, Issue 1, pp. 20–30 [Abstract]
  • Jürgen Fabian and Miloš Nepraš
    Interpretation of the 9,10-antraquinone chromophore by configuration analysis
    1980, Vol. 45, Issue 10, pp. 2605–2620 [Abstract]
  • Stanislav Beran, Pavel Jírů and Blanka Wichterlová
    A quantum chemical study of butene reactions on molybdate catalysts
    1980, Vol. 45, Issue 10, pp. 2589–2604 [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]