submitted 2007 2006 2005 2004 2003 2002 2001 2000 1999 1998 1997 1996 1995 1994 1993 1992 1991 1990 1989 1988 1987 1986 1985 1984 1983 1982 1981 1980 1979 1978 1977

submitted

  1. The Guanine Tautomer Puzzle: Quantum Chemical Investigation of Ground and Excited States
    Christel M. Marian
    J Phys Chem A, 2006, accepted
    Abstract
  2. Quantum Chemical Investigation of Hydrogen-Bond Strengths and Partition into Donor and Acceptor Contributions
    Stephan Raub, and Christel M. Marian
    Journal of Computational Chemistry, 2006, accepted
    Abstract

2007

  1. Reverse Monte Carlo modelling of amorphous Si3B3N7 using scattering and 15N NMR data
    Markus Doerr and Christel M. Marian
    Journal of Physics: Condensed Matter, 19, 056201 (2007)
    DOI 10.1088/0953-8984/19/5/056201
    Abstract

2006

  1. Der Sonderforschungsbereich 663 "Molekulare Antwort nach elektronischer Anregung"
    Christel M. Marian; and Wilhelm Stahl
    Jahrbuch der Heinrich-Heine-Universität Düsseldorf 2005/2006 , 409-417 (2006)
  2. Fully Automated Flexible Docking of Ligands into Flexible Synthetic Receptors Using Forward and Inverse Docking Strategies
    Andreas Kämper, Joannis Apostolakis, Matthias Rarey, Christel M. Marian, and Thomas Lengauer
    Journal of Chemical Information and Modeling, 46 (2), 903-911 (2006)
    Abstract
  3. Electronically Excited States of Tryptamine and its Microhydrated Complex
    Michael Schmitt, Robert Brause, Christel M. Marian, Susanne Salzmann, and W. Leo Meerts
    J. Chem. Phys. 125, 124309 (2006)
  4. The 15N Chemical Shifts in Mixed NB2Si and NBSi2 Environments of Si3B3N7 – A Theoretical Investigation
    Markus Doerr and Christel M. Marian
    Solid State Nuclear Magnetic Resonance, 30 , 16-28 (2006)
    DOI 10.1016/j.ssnmr.2005.12.003
    Abstract
  5. The UV/VIS Spectrum of Potassium Heptacyanovanadate(III): A Theoretical Multi-Reference Configuration Interaction Study Combined with Low-Temperature Experiments
    Volker Schmid, Rolf Linder, and Christel M. Marian;
    Eur. J. Inorg. Chem., 2006 , 1588-1593
    DOI 10.1002/ejic.200500712
    Abstract
  6. Vibronic Absorbtion, Fluorescence, and Phosphorescence Spectra of Psoralen: a Quantum Chemical Investigation
    Jörg Tatchen and Christel M. Marian
    Phys. Chem. Chem. Phys., 2006, 8 , 2133-2144
    DOI 10.1039/b518436c
    Abstract
  7. Spock.CI: A Multireference Spin-Orbit Configuration Interaction Method for Large Molecules
    Martin Kleinschmidt, Jörg Tatchen, and Christel M. Marian
    J Chem Phys, 124, 124101 (2006)
    Abstract

2005

  1. Quantum chemical investigation of the electronic spectra of the keto, enol, and keto-imine tautomers of cytosine
    Katarina Tomic, Jörg Tatchen, and Christel M. Marian
    J. Phys. Chem. A 109 (37) 8410-8418 (2005)
    Abstract
  2. The electronic spectrum of protonated adenine: theory and experiment.
    C. M. Marian, D. Nolting, and R. Weinkauf
    Phys . Chem. Chem. Phys., 7, 3306-3316 (2005)
    Abstract
  3. Tautomers and electronic states of jet-cooled 2-aminopurine investigated by double resonance spectroscopy and theory
    Kai A. Seefeld, Christian Plützer, Dennis Löwenich, Thomas Häber, Rolf Linder, Karl Kleinermanns, Jörg Tatchen, and Christel M. Marian
    Phys. Chem. Chem. Phys., 2005, 7, 3021 - 3026
    Abstract
  4. Molecular Design of two sterol 14 α-demethylase homology models and their interactions with the azole antifungals ketoconazole and bifonazole
    B. Rupp, S. Raub, C.M. Marian, and H.-D. Höltje
    J. Computer-Aided Design (2005), 19, 149-163
    Abstract
  5. Carboborosilazane ceramics: initial reactions between TSDE and methylamine - a combined quantum chemical and first principles molecular dynamics study.
    S. Reinhardt and C.M. Marian;
    J. Non-Cryst. Solids 351 (2005) 1113-1120
    Abstract
  6. Efficient generation of matrix elements for one-electron spin-orbit operators.
    M. Kleinschmidt, and C.M. Marian;
    Chem. Phys. 311, 71-79 (2005)
  7. A new pathway for the rapid decay of electronically excited adenine,
    C.M. Marian;
    J. Chem. Phys. 122, 104314 (2005)

2004

  1. Photochemie und Photophysik auf dem Computer - Brauchen wir noch Experimente?
    C.M. Marian;
    Jahrbuch der Heinrich-Heine-Universität Düsseldorf 2003 , 175-193 (2004)
  2. Electronic excitation spectra and singlet-triplet coupling in psoralens and its sulfur and selenium analogs.
    J. Tatchen, M. Kleinschmidt, and C.M. Marian;
    J. Photochem. Photobiol. A, 167 201-212 (2004).
    Abstract
  3. Protonation effect on the electronic spectrum of tryptonphan in the gas phase.
    Dirk Nolting, Christel Marian, and Rainer Weinkauf;
    Phys. Chem. Chem. Phys., 6, 2633-2640 (2004)
    Abstract

2003

  1. Charged-particle empirical potential for boron nitrides, silicon nitrides, and borosilazane ceramics: derivation of parameters and probing of capabilities.
    M. Gastreich, J.D. Gale, and C.M. Marian;
    Phys. Rev. B 68, 094110 (2003)
  2. Calculation of potential energy curves for Rb2 including relativistic effects
    D. Edvardsson, S. Lunell, and C.M. Marian;
    Mol. Phys. 101 (2003), 2381-2389.
    Abstract
  3. Efficient calculation of electron paramagnetic resonance g-tensors by multireference configuration interaction sum-over-state expansions, using the atomic mean-field spin-orbit method.
    S. Brownridge, F. Grein, J. Tatchen, M. Kleinschmidt, and C.M. Marian;
    J. Chem. Phys. 118 (2003), 9552-9562.
    Abstract
  4. Quantum chemical investigation of spin-forbidden transitions in dithiosuccinimide.
    J. Tatchen, M. Kleinschmidt, C.M. Marian, M. Parac, and S. Grimme;
    Z. Phys. Chem. 217 (2003), 205-230.
    Abstract
  5. Spin-orbit and vibronic coupling effects in open-shell molecules: The link between theory and experiment.
    C.M. Marian, M. Peric, B. Engels, W. Urban, and J.M. Brown;
    in: Interaction in Molecules -- Electronic and Steric Effects, ed. by S.D. Peyerimhoff, Wiley-VCH, Weinheim (2003), pp. 132-192.
  6. Ab initio study of the vibronic and spin-orbit structure in the X 2Π electronic state of CCCH.
    M. Peric, M. Mladenovic, K. Tomic, and C.M. Marian;
    J. Chem. Phys. 118 (2003), 4444-4451.

2002

  1. Electronic excitation and singlet-triplet coupling in uracil tautomers and uracil-water complexes.
    C.M. Marian, F. Schneider, M. Kleinschmidt, and J. Tatchen;
    Eur. J. Phys. D 20 (2002), 357-367.
  2. Modeling Si/B/N/(C) Ceramic Materials.
    M. Gastreich, S. Reinhardt, M. Doerr, and C.M. Marian;
    in: NIC-Symposium 2001, NIC-Series Vol. 9, H. Rollnik and D. Wolf (Editors), Forschungszentrum Jülich (2002), pp. 123-134
  3. Quantum chemical investigation of initial reactions between the molecular precursor TADB and ammonia I: Gas phase reactions.
    S. Reinhardt, M. Gastreich, and C.M. Marian;
    J. Phys. Chem. A, 106 (2002) 4205-4216.
  4. Spin-orbit coupling of DFT/MRCI wavefunctions: Method, Test Calculations, and Application to Thiophene.
    M. Kleinschmidt, J. Tatchen, and C.M. Marian;
    J. Comp. Chem. 23 (2002) 824-833.
  5. Kramers-type splitting in the X 2Π and a 4Σ- states of CH and CD calculated in a Hund's case (a) basis.
    M. Kleinschmidt, T. Fleig, and C.M. Marian,
    J. Mol. Spectrosc. 211 (2002) 179-188.
  6. Structure analyses of Ba-silicate glasses: A collaborative study.
    H. Schlenz, A. Kirfel, K. Schulmeister, N. Wartner, W. Mader, W. Raberg, K. Wandelt, C. Oligschleger, S. Bender, R. Franke, J. Hormes, W. Hoffbauer, V. Lansmann, M. Jansen, N. Zotov, C.M. Marian, H. Putz, and J. Neuefeind;
    J. Non-Cryst. Solids 297 (2002) 37-54.

2001

  1. Spin-orbit coupling in molecules.
    C.M. Marian,
    in: Reviews in Computational Chemistry, ed. by K. Lipkowitz and D. Boyd, Wiley-VCH, Weinheim, 17 (2001) 99-204.
  2. Der Einfluss eines Ammoniaküberschusses auf den Mechanismus der Reaktion von Bortrichlorid mit Ammoniak -- eine Ab-initio-Moleküldynamik-Untersuchung.
    S. Reinhardt, C.M. Marian und I. Frank;
    Angew. Chemie 113 (2001) 3795-3797
    The influence of excess ammonia on the mechanism of the reaction of boron trichloride with ammonia -- An ab initio molecular dynamics study.
    S. Reinhardt, C.M. Marian, and I. Frank;
    Angew. Chemie Int. Ed. Engl. 40 (2001) 3683-3685.
  3. Ab initio study of the vibronic spectrum in the X2Π electronic state of HCCS.
    M. Peric, C.M. Marian, and S.D. Peyerimhoff;
    J. Chem. Phys. 114 (2001) 6086-6099.
  4. The Generalized Active Space (GAS) concept for the relativistic treatment of electron correlation: I. Kramers restricted two-component CI.
    T. Fleig, J. Olsen, and C.M. Marian;
    J. Chem. Phys. 114 (2001) 4775-4790.
  5. The photophysics of pyranthione: A theoretical investigation focussing on spin-forbidden transitions.
    J. Tatchen, M. Waletzke, C.M. Marian, and S. Grimme;
    Chem. Phys. 264 (2001) 245-254.
  6. Structure-property relationships in boron nitrides: The 15N- and 11B chemical shifts.
    C.M. Marian and M. Gastreich;
    Solid State NMR, 19 (2001) 29-44.

2000

  1. Simulation of the solid state spectra of aminodichloroborane and ammonia boron trichloride.
    S. Reinhardt, M. Gastreich, and C.M. Marian;
    Z. allg. anorg. Chemie 626 (2000) 1871-1880.
  2. An empirical two-body potential for solid silicon nitride, boron nitride, and borosilazane modifications.
    C.M. Marian, M. Gastreich, and J.D. Gale;
    Phys. Rev. B 62 (2000) 3117-3124.
  3. Ground and excited states of PtCH2+: Assessment of the no-pair Douglas-Kroll ab initio model potential method.
    F. Rakowitz, C.M. Marian and B. Schimmelpfennig;
    Phys. Chem. Chem. Phys. 2 (2000) 2481-2488.
  4. Reactions in the initial stage of the CVD of BN -- A quantum chemical investigation.
    S. Reinhardt, M. Gastreich, and C.M. Marian;
    Phys. Chem. Chem. Phys. 2 (2000) 955-963.
  5. A systematic theoretical study of molecular Si/N, B/N, and Si/N/B compounds and parameterisation of a force-field.
    C.M. Marian and M. Gastreich;
    J. Molec. Struct. (Theochem) 506 (2000) 107-129.
  6. Relativistic effects in the calculation of electronic energies.
    B.A. Heß and C.M. Marian
    in: Computational Molecular Spectroscopy, ed. by P. Jensen and P. R. Bunker, John Wiley & Sons, Sussex, (2000) pp. 169-219.

1999

  1. Empirical potential for borosilazane ceramics.
    M. Gastreich, J. Gale, and C.M. Marian
    in: Physics of Glasses: Structure and Dynamics ed. by P. Jund and R. Jullien, American Institute of Physics, New York, (1999) pp. 237-242.
  2. Spin-free relativistic no-pair ab initio core model potentials and valence basis sets for the transition metal elements Sc to Hg. Part II
    F. Rakowitz, C.M. Marian, and L. Seijo;
    J. Chem. Phys. 111 (1999) 10436-10443.
  3. On the performance of approximate spin-orbit Hamiltonians in light conjugated molecules: The fine-structure splitting of HC6H+, NC5H+, and NC4N+.
    J. Tatchen and C.M. Marian;
    Chem. Phys. Lett. 313 (1999) 351-357.
  4. Theoretical investigation of the Renner-Teller effect in Δ electronic states of tetra-atomic molecules I. Variational calculation of vibronic structure in the 1 1Δg state of B2H2
    M. Peric, C.M. Marian, and B. Engels;
    Mol. Phys. 97 (1999) 731-742
  5. Molecular precursors to ceramics II: [(Trichlorosilyl)dichloroboryl]ethane: synthesis and characterization by means of experiment and theory.
    M. Gastreich, C.M. Marian, H. Jüngermann, and M. Jansen;
    Eur.J.Inorg.Chem., (1999) 75-81
  6. Spin-free relativistic no-pair ab initio core model potentials and valence basis sets for the transition metal elements Sc to Hg. Part I
    F. Rakowitz, C.M. Marian, L. Seijo, and U. Wahlgren;
    J. Chem. Phys. 110 (1999) 3678-3686

1998

  1. Theoretical investigation of fine-structure effects in the bending and symmetric stretching vibronic spectrum of FeH2 and FeD2.
    H. Martini, C.M. Marian, and M. Peric;
    Mol. Phys. 95 (1998) 27-42
  2. Fine-structure effects in the asymmetric stretching vibrational spectrum of FeH2 and FeD2.
    H. Martini and C.M. Marian;
    Mol. Phys. 94 (1998) 843-850
  3. Spin-orbit coupling patterns induced by twist and pyramidalization modes in C2H4: A quantitative study and a qualitative analysis.
    D. Danovich, C.M. Marian, T. Neuheuser, S.D. Peyerimhoff, and S. Shaik;
    J. Phys. Chem. A 102 (1998) 5923-5936
  4. An ab initio prediction of the 15N-NMR chemical shift in α-boron nitride based on an analysis of connectivities.
    M. Gastreich and C.M. Marian;
    J. Comput. Chem. 19 (1998) 716-725
  5. Ab initio spin-free-state-shifted spin-orbit configuration interaction calculations on singly ionized iridium.
    F. Rakowitz, M. Casarrubios, L. Seijo, and C.M. Marian;
    J. Chem. Phys., 108 (1998) 7980-7987
  6. Relativistic ab initio calculations on PdH and PdD: the rovibronic spectra and rotational splittings.
    T. Fleig and C.M. Marian;
    J. Chem. Phys. 108 (1998) 3517-3521
  7. Calculation of predisscociation rates in O22+ by ab initio MRD-CI methods.
    D. Edvardsson, S. Lunell, F. Rakowitz, C.M. Marian, and L. Karlsson;
    Chem. Phys. , 229 (1998) 203-216

1997

  1. Imaging spectroscopy of recombination fragments of OH+.
    C. Strömholm, H. Danared, Å. Larson, M. Larsson, C.M. Marian, S. Rosén, B. Schimmelpfennig, I. F. Schneider, J. Semaniak, A. Suzor-Weiner, U. Wahlgren, and W. van der Zande;
    J. Phys. B 30 (1997) 4919-4933
  2. An extrapolation scheme for spin-orbit configuration interaction energies applied to the ground and excited electronic states of thallium hydride.
    F. Rakowitz and C.M. Marian;
    Chem. Phys. 225 (1997) 223-238
  3. Spinor optimization for a relativistic spin-dependent CASSCF program.
    T. Fleig, C.M. Marian, and J. Olsen;
    Theoret. Chem. Acc. 97 (1997) 125-135
  4. Fine and hyperfine structure; spin properties of molecules.
    C.M. Marian
    in: NATO ASI C500: Problem Solving in Computational Molecular Science: Molecules in Different Environments, edited by S. Wilson and G.H.F. Diercksen, Kluwer, Doordrecht, 1997, pp. 291-351

1996

  1. Moments of the quadrupole oscillator strength distribution for O2, N2, CO, HF, HCl, N2O, CO2, OCS, CS2 and C2H2: Ab initio sum rule calculations.
    P. Bündgen, A.J. Thakkar, F. Grein, M. Ernzerhof, C.M. Marian, and B. Nestmann;
    Chem. Phys. Lett. 261 (1996) 625-632
  2. Structural properties of [(Trichlorosilyl)amino]dichloroborane.
    M. Mühlhäuser, M. Gastreich, C.M. Marian, H. Jüngermann, and M. Jansen;
    J. Phys. Chem. 100 (1996) 16551-16554
  3. The fine-structure splitting of the thallium atomic ground state: LS- versus jj-coupling.
    F. Rakowitz and C.M. Marian;
    Chem. Phys. Lett. 257 (1996) 105-110
  4. Adsorption of CO on TiO2 (110) studied by means of a cluster model surrounded by multipoles obtained from slab calculations.
    P. Reinhardt, M. Causà, C.M. Marian, and B.A. Heß;
    Phys. Rev. B 54 (1996) 14812-14821
  5. A mean-field spin-orbit method applicable to correlated wavefunctions.
    B.A. Heß, C.M. Marian, U. Wahlgren, and O. Gropen;
    Chem. Phys. Lett. 251 (1996) 365-371
  6. A new mean-field and ECP-based spin-orbit approach. Applications to Pt and PtH.
    C.M. Marian and U. Wahlgren;
    Chem. Phys. Lett. 251 (1996) 357-364
  7. Ab initio calculation of Ω-splittings and rovibronic states of the PtH and PtD molecules.
    T. Fleig and C.M. Marian;
    J. Mol. Spectrosc. 178 (1996) 1-9
  8. Ab initio calculation of the potential energy surface for the large-amplitude bending and symmetric stretching vibration in the electronic ground state of XeF2.
    C.M. Marian and M. Peric;
    Z. Phys. D 36 (1996) 285-291
  9. On the relative stability of the planar and butterfly-like structures of cyclic P2O2.
    M. Mühlhäuser, B. Engels, M. Ernzerhof, C.M. Marian, and S.D. Peyerimhoff;
    J. Phys. Chem. 100 (1996) 120-122

1995

  1. Synthese, Kristallstruktur und spektroskopische Charakterisierung von Tetraphosphorhexaoxid-monoselenid, P4 O6 Se.
    J. Clade, M. Jansen, B. Engels und C.M. Marian;
    Z. anorg. allg. Chem. 621 (1995) 2065-2069
  2. Ab initio calculation of spin-orbit effects in molecules including electron correlation.
    B.A. Heß, C.M. Marian, and S.D. Peyerimhoff
    in: Advanced Series in Physical Chemistry - Vol 2: Modern Electronic Structure Theory, edited by D.R. Yarkony, World Scientific (1995) 152-278
  3. Ab initio study of the vibronic and spin-orbit coupling in the X 2Πu state of C2H2+.
    M. Peric, H. Thümmel, C.M. Marian, and S.D. Peyerimhoff;
    J. Chem. Phys. 102 (1995) 7142-7149
  4. An approach to the calculation of Ω-splittings in diatomic molecules with strongly coupled electronic states and its application to NiH and NiD.
    C.M. Marian;
    Berichte der Bunsengesellschaft 99 (1995) 254-264

1994

  1. Ab initio investigation of the structure of the X2A', A 2A''(12Π) spectral system of HCO. I. Theoretical treatment of the vibronic and spin-orbit coupling,
    M. Peric, C.M. Marian, and S.D. Peyerimhoff;
    J. Mol. Spectrosc. 166 (1994) 406-422
  2. Relativistic calculations on transition metal compounds.
    C.M. Marian
    in: New Challenges in Computational Quantum Chemistry, edited by P.C.J. Aerts, P.S. Bagus, and R. Broer, Department of Chemical Physics and Material Science Centre, University of Groningen (1994) 145-164
  3. Relativistic all-electron ab initio calculations on the platinum hydride molecule.
    T. Fleig and C.M. Marian;
    Chem. Phys. Lett. 222 (1994) 267-273
  4. Theoretical description of the b3Π → a3Σ+ transition of NO+,
    S. Hutter, B.A. Heß, C.M. Marian, and R. Samzow;
    J. Chem. Phys. 100 (1994) 5617-5625
  5. The performance of energy extrapolation procedures in truncated averaged coupled-pair functionals.
    J. Jenderek and C.M. Marian;
    Theoret. Chim. Acta 88 (1994) 13-27
  6. Einfluß der Ladungsverteilung auf die Bindungslängen des P4O6 Gerüstes in P4O6X Verbindungen.
    M. Mühlhäuser, B. Engels, C.M. Marian, S.D. Peyerimhoff, P.J. Bruna und M. Jansen;
    Angew. Chemie 106 (1994) 578-581
    The Influence of Charge Distribution on Bond Lengths in the P4O6 Framework in Compounds of the Type P4O6X.
    M. Mühlhäuser, B. Engels, C.M. Marian, S.D. Peyerimhoff, P.J. Bruna, and M. Jansen;
    Angew. Chemie Int. Ed. Engl. 33 (1994) 563-565

1993

  1. Theoretical study of the electronic spectrum of the CoH Molecule.
    M. Freindorf, C.M. Marian and B.A. Heß;
    J. Chem. Phys. 99 (1993) 1215-1223
  2. Stability and the CO stretching vibrational frequency of molecular AgCO,
    C.M. Marian;
    Chem. Phys. Lett. 215 (1993) 582-586
  3. Ab initio determination of the electronic energy splitting and transition rates for NH in Ar matrices.
    G. Jansen, B.A. Heß, C.M. Marian, and J.G. Ángyán;
    J. Phys. Chem. 97 (1993) 10011-10020
  4. Energy derivative versus expectation value approach: the dipole moment of CO.
    M. Ernzerhof, C.M. Marian, and S.D. Peyerimhoff;
    Chem. Phys. Lett. 204 (1993) 59-64

1992

  1. On the calculation of first-order properties: expectation value versus energy derivative approach.
    M. Ernzerhof, C.M. Marian, and S.D. Peyerimhoff;
    Intern. J. Quant. Chem. 43 (1992) 659-668
  2. Relativistic treatment of excited electronic states of atomic copper.
    C.M. Marian, D. Hippe, B.A. Heß, and S.D. Peyerimhoff;
    Theoret. Chim. Acta 81 (1992) 375-390

1991

  1. Theoretical study of the spectra of CuH and CuD.
    C.M. Marian;
    J. Chem. Phys. 94 (1991) 5574-5585
  2. Theoretische Spektroskopie zweiatomiger Übergangsmetallverbindungen.
    C.M. Marian;
    Habilitationsschrift, Universität Bonn (1991)

1990

  1. On the dependence of correlation and relativity: the electron affinity of the copper atom.
    C.M. Marian;
    Chem. Phys. Lett. 173 (1990) 175-180
  2. Quasirelativistic calculation of the vibronic spectra of NiH and NiD.
    C.M. Marian;
    J. Chem. Phys. 93 (1990) 1176-1186

1989

  1. Multireference and relativistic effects in NiH.
    C.M. Marian, M.R.A. Blomberg, and P.E.M. Siegbahn;
    J. Chem. Phys. 91 (1989) 3589-3595
  2. Theoretical and experimental studies of radiative lifetimes of excited eletronic states in CO+.
    C.M. Marian, M. Larsson, B.J. Olsson, and P. Sigray;
    Chem. Phys. 130 (1989) 361-370

1988

  1. Bonding and electronic structure in diatomic ThO: quasirelativistic effective core potential calculations.
    C.M. Marian, U. Wahlgren, O. Gropen, and P. Pyykkö;
    J. Mol. Structure (Theochem) 169 (1988) 339-354
  2. A general procedure for the theoretical study of the Λ-doubling. Application to the X2Π states of OH and SH.
    R. de Vivie, C.M. Marian, and S.D. Peyerimhoff;
    Mol. Phys. 63 (1988) 3-26

1987

  1. Ab initio calculations of the radiative lifetime of the a1Δ and b1Σ states in the SeO molecule.
    T. Matsushita, R. Klotz, C.M. Marian, and S.D. Peyerimhoff;
    Mol. Phys. 62 (1987) 1385-1402
  2. Is there a stable B2Π state for the CNO molecule?
    C.M. Marian, B.A. Heß, S. Schöttke, and R.J. Buenker;
    J. Mol. Spectrosc. 124 (1987) 190-198
  3. Spin-forbidden transitions in the presence of an intersystem crossing: Application to the b1Σ+ state in OH+.
    R. de Vivie, C.M. Marian, and S.D. Peyerimhoff;
    Chem. Phys. 112 (1987) 349-361
  4. Potential-energy curves, zero-field splittings, and radiative lifetimes for low-lying states of AsH.
    T. Matsushita, C.M. Marian, R. Klotz, and S.D. Peyerimhoff;
    J. Can. Phys. 65 (1987) 155-164

1985

  1. Spin-orbit splitting of the A 2Π and D 2Π states of BeF by ab initio MRD-CI calculations.
    C.M. Marian;
    Chem. Phys. 100 (1985) 13-19
  2. Ab initio study of the spin-orbit splitting of the 3Pg ground state of the selenium atom.
    T. Matsushita, C.M. Marian, R. Klotz, B.A. Heß, and S.D. Peyerimhoff;
    Chem. Phys. 96 (1985) 371-379
  3. Determination of the radiative lifetimes of the b 1Σ+ and a 1Δ states in NH by ab initio methods.
    C.M. Marian and R. Klotz;
    Chem. Phys. 95 (1985) 213-223

1984

  1. Potential energy surfaces by quantum mechanical ab initio methods.
    S.D. Peyerimhoff, H. Dohmann, and C.M. Marian;
    Proceedings of the Symposium on Atomic and Surface Physics '84, Maria Alm / Salzburg, eds. F. Howorka, W. Lindinger, and T.D. Märk, (1984) 9-15
  2. Computation of lifetimes for spin-forbidden transitions by ab initio methods: application to the b1Σ+ states of NH and OH+.
    C.M. Marian, R. de Vivie, and R. Klotz;
    Proceedings of the 6th seminar on Computational Methods in Quantum Chemistry, edited by W. P. Kraemer and R. Beardsworth, Max-Planck-Institut für Physik und Astrophysik, Garching (1984) 100-110
  3. Relativistic and perturbational calculations of fine structure splittings in F2 and F2+,
    F. Mark, C.M. Marian, and W.H.E. Schwarz;
    Mol. Phys. 53 (1984) 535-556
  4. Calculation of spin-forbidden radiative transitions using correlated wavefunctions: lifetimes of b 1Σ+ and a 1Δ states in O2, S2 and SO.
    R. Klotz, C.M. Marian, S.D. Peyerimhoff, B.A. Heß, and R.J. Buenker;
    Chem. Phys. 89 (1984) 223-236

1983

  1. Study of the dependence of spin-orbit matrix elements on AO basis set composition for inner and valence shells: results for the multiplet splitting of X 3Σ- and C 3Π of SO and X 2Π in SO+.
    R. Klotz, C.M. Marian, S.D. Peyerimhoff, B.A. Heß, and R.J. Buenker;
    Chem. Phys. 76 (1983) 367-383

1982

  1. A theoretical study of the vibronic structure in the electronic spectrum of HNO+.
    M. Peric, M. Mladenovic, J. Fejzo, C.M. Marian, and P.J. Bruna;
    Chem. Phys. Lett. 88 (1982) 547-552
  2. Investigation of electron correlation on the theoretical prediction of zero-field splittings of 2Π molecular states.
    B.A. Heß, R.J. Buenker, C.M. Marian, and S.D. Peyerimhoff;
    Chem. Phys. Lett. 89 (1982) 459-462
  3. Ab initio calculation of the zero-field splittings of the X 3Σg- and B 3Πg,l states of the S2 molecule.
    B.A. Heß, R.J. Buenker, C.M. Marian, and S.D. Peyerimhoff;
    Chem. Phys. 71 (1982) 79-85
  4. Ab initio CI calculation of O2 predissociation phenomena induced by a spin-orbit coupling mechanism.
    C.M. Marian, R. Marian, S.D. Peyerimhoff, B.A. Heß, R.J. Buenker, and G. Seger;
    Mol. Phys. 46 (1982) 779-810

1981

  1. Berechnung von Matrixelementen des Spin-Bahn- und Spin-Spin-Kopplungsoperators mit MRD-CI Wellenfunktionen.
    C.M. Marian;
    Dissertation, Universität Bonn (1981)

1979

  1. On the electronic structure of NOH (hyponitrous acid monomer) in the ground state.
    P.J. Bruna and C.M. Marian;
    Chem. Phys. Lett. 67 (1979) 109-114
  2. Ab initio study on the isomers HNO+ and NOH+, Vertical spectra and heat of formation.
    P.J. Bruna and C.M. Marian;
    Chem. Phys. 37 (1979) 425-444

1977

  1. Berechnung von Spin-Spin- und Spin-Bahn-Wechselwirkungsintegralen über Atomfunktionen und deren Anwendung.
    C.M. Marian;
    Diplomarbeit, Universität Bonn (1977)
  2. Comparison of the structure and spectra of the HNO+ and NOH+ ions using ab initio SCF and CI methods.
    C.M. Marian, P.J. Bruna, R.J. Buenker, and S.D. Peyerimhoff;
    Mol. Phys. 33 (1977) 63-74

 
Letzte Änderung: Tue Aug 05 18:25:32 CEST 2003  —