Collect. Czech. Chem. Commun. 1993, 58, 24-28
https://doi.org/10.1135/cccc19930024

Ab initio Calculations of the Rotation-Vibration Spectrum of Na3+

Ladislav Češpivaa, Vlasta Bonačič-Kouteckýa, Jaroslav Kouteckýa, Per Jensenb, Vojtěch Hroudac, Petr Čárskyc, Vladimír Špirkoc and Pavel Hobzac

a Institut für Physikalische und Theoretische Chemie, Freie Universität Berlin, Takustrasse 3, D-1000 Berlin 33, Germany
b Physikalisch-Chemisches Institut, Justus Liebig Universität Giessen, Heinrich-Buff-Ring 58, D-6300 Giessen, Germany
c J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, 182 23 Prague 8, Czech Republic

Individual author index pages


Other CCCC articles of these authors

  • Michal Pitoňák*, Francesco Aquilante, Pavel Hobza, Pavel Neogrády, Jozef Noga and Miroslav Urban
    Parallelized implementation of the CCSD(T) method in MOLCAS using optimized virtual orbitals space and Cholesky decomposed two-electron integrals
    2011, Vol. 76, Issue 6, pp. 713–742 [Abstract]
  • 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]
  • Tomáš Zelený, Pavel Hobza, Dana Nachtigallová*, Matthias Ruckenbauer and Hans Lischka*
    Photodynamics of the adenine model 4-aminopyrimidine embedded within double strand of DNA
    2011, Vol. 76, Issue 6, pp. 631–643 [Abstract]
  • Adam Pecina, Ondřej Přenosil, Jindřich Fanfrlík, Jan Řezáč, Jaroslav Granatier, Pavel Hobza* and Martin Lepšík*
    On the reliability of the corrected semiempirical quantum chemical method (PM6-DH2) for assigning the protonation states in HIV-1 protease/inhibitor complexes
    2011, Vol. 76, Issue 5, pp. 457–479 [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]
  • Jan Řezáč, Petr Jurečka, Kevin E. Riley, Jiří Černý, Haydee Valdes, Kristýna Pluháčková, Karel Berka, Tomáš Řezáč, Michal Pitoňák, Jiří Vondrášek and Pavel Hobza*
    Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples
    2008, Vol. 73, Issue 10, pp. 1261–1270 [Abstract] [Full text pdf]
  • Jan Řezáč, Karel Berka, Dominik Horinek, Pavel Hobza* and Jiří Vondrášek*
    The Stabilization Energy of the GLU-LYS Salt Bridge in the Protein/Water Environment: Correlated Quantum Chemical ab initio, DFT and Empirical Potential Studies
    2008, Vol. 73, Issue 6-7, pp. 921–936 [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]
  • Weizhou Wang and Pavel Hobza*
    Application of Berlin's Theorem to Bond-Length Changes in Isolated Molecules and Red- and Blue-Shifting H-Bonded Clusters
    2008, Vol. 73, Issue 6-7, pp. 862–872 [Abstract]
  • Jan Řezáč and Pavel Hobza*
    Correlation Between the Thermodynamic Stability of DNA Duplexes and the Interaction and Solvation Energies of DNA Building Blocks
    2008, Vol. 73, Issue 2, pp. 161–174 [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]
  • Jindřich Fanfrlík, Jaroslav Rejnek, Michal Hanus and Pavel Hobza*
    Hydration Gibbs Energies of Nucleic Acid Bases Determined by Gibbs Energy Perturbation, Continuous and Hybrid Approaches
    2005, Vol. 70, Issue 11, pp. 1756–1768 [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]
  • Jiří Šponer* and Pavel Hobza*
    Molecular Interactions of Nucleic Acid Bases. A Review of Quantum-Chemical Studies
    2003, Vol. 68, Issue 12, pp. 2231–2282 [Abstract]
  • Vlasta Bonačič-Koutecký, Detlef Reichardt, Jiří Pittner, Piercarlo Fantucci and Jaroslav Koutecký
    Ab initio Molecular Dynamics for Determination of Structures of Alkali Metal Clusters and Their Temperatures Behavior; An Example of Li9+
    1998, Vol. 63, Issue 9, pp. 1431–1446 [Abstract]
  • Pavel Hobza and Zdeněk Havlas
    Counterpoise-Corrected Potential Energy Surfaces of Simple Hydrogen-Bonded Systems
    1998, Vol. 63, Issue 9, pp. 1343–1354 [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]
  • 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]
  • 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]
  • Pavel Hobza, Heinrich L. Selzle and Edward W. Schlag
    High Level ab initio Calculations on Acetylene Dimer - A Prototype for Estimation of the Accuracy of the Benzene Dimer Stabilization Energy
    1992, Vol. 57, Issue 6, pp. 1186–1190 [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]
  • Per Jensen
    The potential energy surface for the C3 molecule determined from experimental data. Evidence for a bent equilibrium structure
    1989, Vol. 54, Issue 5, pp. 1209–1218 [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]
  • Pavel Hobza and Paul von Ragué Schleyer
    On the nature of the bonding in X-Be-O molecules (X = He, Ne, Ar)
    1988, Vol. 53, Issue 10, pp. 2230–2238 [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]
  • Pavel Hobza and Camille Sandorfy
    On the change of the order od stability of DNA base pairs as a result of the methylation of guanine
    1988, Vol. 53, Issue 9, pp. 1943–1945 [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]
  • Per Jensen and Manfred Winnewisser
    Prediction of higher inversion energy levels for isocyanamide H2NNC
    1986, Vol. 51, Issue 7, pp. 1373–1381 [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]
  • Miroslav Urban, Soňa Hrivnáková and Pavel Hobza
    Ab initio study of the (BH)2 dimer
    1980, Vol. 45, Issue 12, pp. 3270–3282 [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]
  • Pavel Hobza, Karel Boček, Hans-Jörg Hofmann and Zdeněk Slanina
    Gas phase and liquid phase hydration of methanol: Enthalpy and entropy calculations
    1978, Vol. 43, Issue 3, pp. 665–675 [Abstract]