Universität Bonn

Prof. Dr. Dr. h.c. Sigrid D. Peyerimhoff

© S. D. Peyerimhoff

Prof. em. Dr. Dr. h.c. Sigrid Doris Peyerimhoff
Mulliken Center for Theoretical Chemistry
Clausius Institute for Physical and Theoretical Chemistry

Bonn University
Beringstraße 4
D-53115 Bonn

Phone: +49-(0)228-733343
Fax: +49-(0)228-739064

Research Interests

  • Development of ab initio quantum chemical methods, in particular, multireference configuration interaction.
  • Theoretical description of electronically excited states, molecular spectra and photochemistry, including coupling of electronic and nuclear motion (non-adiabatic effects), spin-orbit effects and non-radiative processes.
  • Atmospheric molecules and ions, their lifetimes in excited states and decomposition due to radiative and non-radiative processes.
  • Stability and building principles of small clusters.


This list contains 51 selected papers out of close to 500.
  1. H. Löb und S. D. Peyerimhoff
    "Winkelverteilung der Wasserstoff- und Argon-Ionen aus einer Hochfrequenzionenquelle"
    Z. Naturforschung 16a (1961) 621 - 624


  2. S. D. Peyerimhoff
    "Hartree-Fock-Roothaan wavefunctions, potential curves, and charge-density contours for the HeH+ (X1S+) and NeH+ (X1S+) molecule ions"
    J. Chem. Phys. 43 (1965) 998 - 1010
    DOI: 10.1063/1.1696884


  3. R. J. Buenker and S. D. Peyerimhoff
    "CI method for the study of general molecular potentials"
    Theor. Chim. Acta 12 (1968) 183 - 199
    DOI: 10.1007/BF00528266


  4. R. J. Buenker and S. D. Peyerimhoff
    "Molecular geometry and the Mulliken-Walsh MO model; an ab initio study"
    Chem. Rev. 74 (1974) 127 - 188
    DOI: 10.1021/cr60288a002


  5. R. J. Buenker and S. D. Peyerimhoff
    "Individualized configuration selection in CI calculations with subsequent energy extrapolation"
    Theor. Chim. Acta (Berl.) 35 (1974) 33 - 58
    DOI: 10.1007/BF02394557


  6. R. J. Buenker and S. D. Peyerimhoff
    "Ab initio study of the mixing of valence and Rydberg states in O2: CI potential curves for the 3Su-, 3Du and 3Pu states"
    Chem. Phys. Letters 34 (1975) 225 - 231
    DOI: 10.1016/0009-2614(75)85260-2


  7. R. J. Buenker and S. D. Peyerimhoff
    "Energy extrapolation in CI calculations"
    Theor. Chim. Acta (Berl.) 39 (1975) 217 - 228
    DOI: 10.1007/BF00555301


  8. W. Butscher, R. J. Buenker and S. D. Peyerimhoff
    "All-electron CI calculations for core-ionized, core-valence excited and shake-up states of N2"
    Chem. Phys. Letters 52 (1977) 449 - 456
    DOI: 10.1016/0009-2614(77)80484-3


  9. R. J. Buenker, S. D. Peyerimhoff and W. Butscher
    "Applicability of the multi-reference double-excitation (MRD-CI) method to the calculation of electronic wavefunctions and comparison with related techniques"
    Mol. Phys. 35 (1978) 771 - 791
    DOI: 10.1080/00268977800100581


  10. G. Hirsch, P. J. Bruna, R. J. Buenker and S. D. Peyerimhoff
    "Non-adiabatic coupling matrix elements <Ya|d/dQ|Yb> for large CI wavefunctions"
    Chem. Phys. 45 (1980) 335 - 347
    DOI: 10.1016/0301-0104(80)87001-7


  11. S. D. Peyerimhoff and R. J. Buenker
    "Electronically excited and ionized states of the chlorine molecule"
    Chem. Phys. 57 (1981) 279 - 296
    DOI: 10.1016/0301-0104(81)80208-X


  12. M. Perić, R. J. Buenker and S. D. Peyerimhoff
    "Use of the vibronic CI method in accurate calculations of the Renner-Teller effect"
    Mol. Phys. 49 (1983) 379 - 400
    DOI: 10.1080/00268978300101241


  13. B. Nestmann and S. D. Peyerimhoff
    "Calculation of the discrete component of resonance states in negative ions by variation of nuclear charges"
    J. Phys. B: At. Mol. Phys. 18 (1985) 615 - 626
    DOI: 10.1088/0022-3700/18/4/009


  14. M. Lewerenz, B. Nestmann, P. J. Bruna and S. D. Peyerimhoff
    "The electronic spectrum, photodecomposition and dissociative electron attachment of CF2Cl2: An ab initio configuration interaction study"
    J. Mol. Structure (Theochem) 123 (1985) 329 - 342
    DOI: 10.1016/0166-1280(85)80175-5


  15. R. Klotz and S. D. Peyerimhoff
    "Theoretical study of the intensity of spin- or dipole forbidden transitions between the c1Su-, AÂ’3Du, A3Su+ and X3Sg-, a1Dg, b1Sg+ states in O2"
    Mol. Phys. 57 (1986) 573 - 594
    DOI: 10.1080/00268978600100421


  16. H.-U. Böhmer and S. D. Peyerimhoff
    "Stability and structure of singly-charged xenon-argon clusters [Xe1Arn-1]+, n=3-27. A Monte-Carlo-simulation."
    Z. Phys. D - Atoms, Molecules and Clusters 8 (1988) 91 - 101
    DOI: 10.1007/BF01384528


  17. R. de Vivie and S. D. Peyerimhoff
    "Theoretical spectroscopy of the NO radical. II. L doubling in the ground X2P state and spin-orbit effects in the excited P states"
    J. Chem. Phys. 90 (1989) 3660 - 3670
    DOI: 10.1063/1.455823


  18. H. Thümmel, R. Klotz and S. D. Peyerimhoff
    "Study of the a3P and X1S+ states of the MgO molecule: Spin-forbidden transitions and breakdown of the Born-Oppenheimer approximation"
    Chem. Phys. 135 (1989) 229 - 245
    DOI: 10.1016/0301-0104(89)87023-5


  19. K. Pfingst, H. T. Thümmel and S. D. Peyerimhoff
    "Near-threshold rotational excitation in electron scattering by the HCl molecule"
    J. Phys. B: At. Mol. Opt. Phys. 25 (1992) 2107 - 2119
    DOI: 10.1088/0953-4075/25/9/016


  20. M. Perić, S. D. Peyerimhoff and R. J. Buenker
    "Analysis and predictions of the vibronic spectrum of the ethynil radical C2H by ab initio methods"
    Z. Phys. D - Atoms, Molecules and Clusters 24 (1992) 177 - 198
    DOI: 10.1007/BF01426704


  21. M. von Arnim and S. D. Peyerimhoff
    "Ab initio study of the stability of [n]paracyclophanes and their Dewar benzene-type isomers"
    Theor. Chim. Acta 85 (1993) 43 - 59
    DOI: 10.1007/BF01374576


  22. A. Banichevich, S. D. Peyerimhoff and F. Grein
    "Potential energy surfaces of ozone in its ground state and in the lowest-lying eight excited states"
    Chem. Phys. 178 (1993) 155 - 188
    DOI: 10.1016/0301-0104(93)85059-H


  23. M. Carnell, S. Grimme, and S. D. Peyerimhoff
    "Theoretical study of the circular dichroism and VUV spectra of trans-2,3-dimethyloxirane"
    Chem. Phys. 179 (1994) 385 - 394
    DOI: 10.1016/0301-0104(94)87015-2


  24. K. Pfingst, B. M. Nestmann and S. D. Peyerimhoff
    "An R-matrix approach for electron scattering off polyatomic molecules"
    J. Phys. B: At. Mol. Opt. Phys. 27 (1994) 2283 - 2296
    DOI: 10.1088/0953-4075/27/11/022


  25. D. Wortmann-Saleh, B. Engels and S. D. Peyerimhoff
    "Theoretical study of the reaction O(3P) + C2H4 and comparison with the 3CH3 + C2H4 reaction"
    J. Phys. Chem. 98 (1994) 9541 - 9545
    DOI: 10.1021/j100089a029


  26. G. Froudakis, A. Zdetsis, M. Mühlhäuser, B. Engels, S. D. Peyerimhoff
    "A comparative ab initio study of the Si2C4, Si3C3, Si4C2 clusters"
    J. Chem. Phys. 101 (1994) 6790 - 6799
    DOI: 10.1063/1.468334


  27. S. D. Peyerimhoff
    "Theoretische Chemie: Hilfe bei der Modellbildung oder Alternative zu Experimenten"
    Ber. Bunsenges. Phys. Chem. 98 (1994) 1380 - 1388
    DOI: 10.1002/bbpc.19940981106


  28. B. Schimmelpfennig and S. D. Peyerimhoff
    "Ab initio calculation of Auger spectra for carbon monoxide"
    Chem. Phys. Letters 253 (1996) 377 - 382
    DOI: 10.1016/0009-2614(96)00306-5


  29. B. Gemein and S. D. Peyerimhoff
    "Radiationless transitions between the first excited triplet state and the singlet ground state in ethylene: A theoretical study"
    J. Phys. Chem. 100 (1996) 19257 - 19267
    DOI: 10.1021/jp9532632


  30. T. Beyer, B. M. Nestmann, B. K. Sarpal, S. D. Peyerimhoff
    "An ab initio study of low-energy electron scattering off cyclopropane"
    J. Phys. B: At., Mol. & Opt. Phys. 30 (1997) 3431 - 3444
    DOI: 10.1088/0953-4075/30/15/016


  31. C. Engemann, G. Kohring, A. Pantelouris, J. Hormes, S. Grimme, S. D. Peyerimhoff, J. Clade, F. Frick, M. Jansen
    "Experimental and theoretical investigations of the X-ray absorption near edge spectra (XANES) of P4O6 and P4O6X (X=O,S,Se)"
    Chem. Phys. 221 (1997) 189 - 198
    DOI: 10.1016/S0301-0104(97)00160-2


  32. R. Sumathy and S. D. Peyerimhoff
    "Theoretical investigations on the reactions NH+HO2 and NH2+O2: Electronic structure calculations and kinetic analysis"
    J. Chem. Phys. 108 (1998) 5510 - 5521
    DOI: 10.1063/1.475940


  33. A. R. S. Valentim, B. Engels, S. D. Peyerimhoff, J. Clade, M. Jansen
    "A comparative study of the bonding character in the P4On (n=6-10) series by means of a vibrational analysis"
    J. Phys. Chem. A 102 (1998) 3690 - 3696
    DOI: 10.1021/jp9805611


  34. M. Woeller, M. Mühlhäuser, S. D. Peyerimhoff, F. Grein
    "Chemisorption of ethylene on Si5+ cluster ions. A theoretical study."
    Chem. Phys. Letters 288 (1998) 603 - 608
    DOI: 10.1016/S0009-2614(98)00359-5


  35. N. Sukumar and S. D. Peyerimhoff
    "Nonadiabatic coupling of the 11AÂ’ and 21AÂ’ states of ozone in the vicinity of their conical intersection and construction of diabatic states"
    Mol. Phys. 95 (1998) 61 - 70
    DOI: 10.1080/00268979809483133


  36. D. Danovich, C. M. Marian, T. Neuheuser, S. D. Peyerimhoff, S. Shaik
    "Spin-orbit coupling patterns induced by twist and pyramidalization modes in C2H4: A quantitative study and a qualitative analysis"
    J. Phys. Chem. A 102 (1998) 5923 - 5936
    DOI: 10.1021/jp980391s


  37. S. D. Peyerimhoff
    "Spectroscopy: Computational Methods", in "The Encyclopedia of Computational Chemistry", Schleyer, P. v. R.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollman, P. A.; Schaefer III, H. F.; Schreiner, P. R. (Eds.), John Wiley & Sons, Chichester, 1998, Vol. 4, pp. 2646 - 2664


  38. M. Perić, S. D. Peyerimhoff
    "Rydberg and Valence states in the tetra-atomic molecules B2H2, C2H2 and C2H2+"
    contribution to the volume on "The Role of Rydberg States in Spectroscopy and Photochemistry. Low and High Rydberg States" (ed. C. Sándorfy) of the book series "Understanding Chemical Reactivity" (ed. P. G. Mezey) Vol. 20 (1999), p. 137 - 178, Kluwer Academic Publishers


  39. S. Grimme, S. D. Peyerimhoff
    "Theoretical study of circular dichroism spectra in the vacuum ultrviolet"
    contribution to the volume on "The Role of Rydberg States in Spectroscopy and Photochemistry. Low and High Rydberg States" (ed. C. Sándorfy) of the book series "Understanding Chemical Reactivity" (ed. P. G. Mezey) Vol. 20 (1999), p.93-119, Kluver Academic Publishers


  40. S. Grimme, S. D. Peyerimhoff, H. Bouas Laurent, J.-P. Desvergne, H.-D. Becker, S. M. Sarge, H. Dreeskamp
    "Calorimertic and quantum chemical sudies of some photodimers of anthracenes"
    Phys. Chem. Chem. Phys. 1 (1999) 2457-2462
    DOI: 10.1039/a900965e


  41. F. Grein, J. Franz, M. Hanrath, S. D. Peyerimhoff
    "Theoretical studies on the electronic spectra of cyclic C6 in D3h and D6h symmetries"
    Chem. Phys. 236 (2001) 55 - 60
    DOI: 10.1016/S0301-0104(00)00343-8


  42. M. Hanrath, S. D. Peyerimhoff
    "The electronic spectrum of C5"
    Phys. Chem. Letters 337 (2001) 368 - 374
    DOI: 10.1016/S0009-2614(01)00130-0


  43. A. E. Stoyanova, S. D. Peyerimhoff
    "On the relationship between corrosion inhibiting effect and molecular structure"
    Electrochimica Acta 47 (2002) 1365 - 1371
    DOI: 10.1016/S0013-4686(01)00874-X


  44. E. Drougas. A. M. Kosmas, M. Schnell, M. Mühlhäuser, S. D. Peyerimhoff
    "Ab initio and RRKM studies of decomposition and interconversion pathways of ClCH2OH and CH3OCl isomeric species"
    Mol. Phys. 100 (2002) 2653 - 2658
    DOI: 10.1080/00268970210137293


  45. A. Miklavc, S. D. Peyerimhoff
    "Rates of formation of ozone isotopomers: a theoretical interpretation"
    Chem. Phys. Letters 359 (2002) 55 - 62
    DOI: 10.1016/S0009-2614(02)00524-9


  46. S. D. Peyerimhoff
    "The development of computaional chemistry in Germany"
    Reviews in Computational Chemistry, Vol. 18, 257 - 291 (eds. K. B. Lipkowitz and D. B. Boyd), Wiley-VCH 2002
    DOI: 10.1002/0471433519.ch6


  47. W. Reckien, S. D. Peyerimhoff
    "Twofold hydrogen bridges as observed in amide-templated rotaxanes"
    J. Phys. Chem. A 107 (2003) 9634 - 9640
    DOI: 10.1021/jp030219a


  48. G. E. Froudakis, M. Schnell, M. Mühlhäuser, S. D. Peyerimhoff, A. N. Andriotis, M. Menon, R. M. Sheetz
    "Pathways for oxygen adsorbtion an single-wall carbon nanotubes"
    Phys. Rev. B, 68 (2003) 115435
    DOI: 10.1103/PhysRevB.68.115435


  49. M. Schnell, M. Mühlhäuser,, S. D. Peyerimhoff
    "Can the methoxyradical CH3O act as sink for Cl and ClO in the atmosphere?"
    J. Phys. Chem. A 108 (2004) 1298 - 1304
    DOI: 10.1021/jp030988u


  50. C. A. Schalley, W. Reckien, S. D. Peyerimhoff, B. Baytekin, F. Vögtle
    "Theory and experiment in concert: Templated sythesis of amide rotaxanes, catenanes and knots"
    Chem. Eur. J. 10 (2004) 4777 - 4798
    DOI: 10.1002/chem.200400365


  51. M. Schnell, J. S. Fransisco, S. D. Peyerimhoff
    "MRD-CI study of the photodissociative behavior of HOOOCl, a molecule relevant to atmospheric chemistry"
    Phys. Chem. Chem. Phys. 7 (2005) 1912 - 1917
    DOI: 10.1039/b501433f



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