Publications

94. S. Behnle and R. F. Fink ``REMP: A hybrid perturbation theory providing improved electronic wavefunctions and properties'' J. Chem. Phys, 150, 124107 (2019).
93.

W. Liu, S. Canola, A. Köhn, B. Engels, F. Negri, and R. F. Fink ``A Model Hamiltonian Tuned Toward High Level Ab Initio Calculations to Describe the Character of Excitonic States in Perylenebisimide Aggregates'' J. Comput. Chem. 39, 1979–1989 (2018)

92.

J. Palaudoux, T. Kaneyasu, L. Andric, S. Carniato, G. Gamblin, F. Penent, Y. Hikosaka, E. Shigemasa, K. Ito, S. Fritzsche, E. Kukk, S. Sheinerman, R. F. Fink, P. Lablanquie, and R. Püttner ``Selectivity of the Br 3d −1 Auger decays in HBr'' Phys. Rev. A 98, 043406 (2018)

91.

F. Holzmeier, T. J. A. Wolf, C. Gienger, I. Wagner, J. Bozek, S. Nandi, C. Nicolas, I. Fischer, M. Gühr, and R. F. Fink ``Normal and resonant Auger spectroscopy of isocyanic acid, HNCO'' J. Chem. Phys.149, 034308 (2018)

90.

J. M. Schäfer, L. Inhester, S.-K. Son, R. F. Fink, and R. Santra ``Electron and fluorescence spectra of a water molecule irradiated by an x-ray free-electron laser pulse'' Phys. Rev. A 97, 053415 (2018).

89.

J. Banerjee, S. Behnle, Martin C. E. Galbraith, Volker Settels, Bernd Engels, Ralf Tonner, and R. F. Fink ``Comparison of the Periodic Slab Approach with the Finite Cluster Description of Metal–Organic Interfaces at the Example of PTCDA on Ag(110)’’ J. Comput. Chem. 39, 844-852 (2018).

88. R. Einholz, T. Fang, R. Berger, P. Grüninger, A. Früh, T. Chassé, R. F. Fink,and H. F. Bettinger ``Heptacene: Characterization in Solution, in the SolidState, and in Films'' J. Am. Chem. Soc. 139, 4435 (2017).
87. R. F. Fink ``Why does MP2 work?'' J. Chem. Phys. 145, 184101 (2016).
86.

V. Stehr, R. F. Fink, M. Tafipolski, C. Deibel, and B. Engels ``Comparison of different rateconstant expressions for theprediction of charge and energytransport in oligoacenes’’ WIREs Comput Mol Sci 2016. doi: 10.1002/wcms.1273

85. V. Stehr, R. F. Fink, C. Deibel, and B. Engels ``Charge carrier mobilities in organic semiconductor crystals based on the spectral overlap'' J. Comput. Chem. 37, 2146 (2016).
84.

P. Friederich, V. Meded, A. Poschlad, T. Neumann, V. Rodin, V. Stehr, F. Symalla, D. Danilov, G. Lüdemann, R. F. Fink, I. Kondov, F. von Wrochem, and W. Wenzel “Molecular Origin of the Charge Carrier Mobility in Small Molecule Organic Semiconductors” Adv. Funct. Mater. 26, 5757 (2016) DOI:10.1002/adfm.201601807

83. D. Bellinger, V. Settels, W. Liu, R. F. Fink, and B. Engels ``Influence of a Polarizable Surrounding on the Electronically Excited States of Aggregated Perylene Materials’’ J. Comput. Chem. 37, 1601 (2016).
82. V. Stehr and R. F. Fink ``Energie- und Ladungstransport in molekularen Materialien'' Nachr. Chemie 64, 328–331 (2016).
81. M. Ströbele, C. Castro, R. F. Fink, and H.-J. Meyer ``A Facile Method for the Synthesis of Binary Tungsten Iodides'' Angew. Chem. 55, 4814 (2016).
80. K. Edel, R. F. Fink, and H. F. Bettinger ``Isomerization and fragmentation pathways of 1,2-azaborine'' J. Comput. Chem., 36, 110 (2016).
79. A. Mos, C. Castro, S. Indris, M. Ströbele, R. F. Fink, and H.-J. Meyer ``From WCl6 to WCl2: Properties of Intermediate Fe–W–Cl Phases´´ Inorg. Chem. 54, 9826 (2015).
78.

W. Liu, B. Lunkenheimer, V. Settels, B. Engels, R. F. Fink, and A. Köhn ``A general ansatz for constructing quasi-diabatic states in electronically excited aggregated systems´´ J. Chem. Phys. 143, 084106 (2015).

77. J. Henning, K. Eichele, R. F. Fink, and L. Wesemann ``Structural and Spectroscopic Characterization of Tin-Tin Double Bonds in Cyclic Distannenes´´ Organometallics 22, 3904 (2014).
76. V. Settels, A. Schubert, M. Tafipolski, W. Liu, V. Stehr, A. K. Topczak, Jens Pflaum, C. Deibel, R. F. Fink, V. Engel and B. Engels ``Identification of Ultrafast Relaxation Processes As a Major Reason for Inefficient Exciton Diffusion in Perylene-Based Organic Semiconductors´´ J. Am. Chem. Soc. 136, 9327−9337 (2014).
75. V. Stehr, R. F. Fink, B. Engels, J. Pflaum, and C. Deibel ``Singlet Exciton Diffusion in Organic Crystals Based on Marcus Transfer Rates´´ J. Chem. Theory Comput. 10, 1242-1255 (2014).
74.

V. Stehr, B. Engels, C. Deibel, and R. F. Fink ``Anisotropy of singlet exciton diffusion in organic semiconductor crystals from ab initio approaches´´ J. Chem. Phys. 140, 024503 (2014).

73.

S. Grabowsky, D. Jayatilaka, R. F. Fink, T. Schirmeister, and B. Engels ``Can Experimental Electron-Density Studies be Used as a Tool to Predict Biologically Relevant Properties of Low-Molecular Weight Enzyme Ligands?´´ Z. anorgan. allg. Chem., 639, 1905-1921 (2013).

72.

A. Schubert, V. Settels, W. Liu, F. Würthner, C. Meier, R. F. Fink, S. Schindlbeck, S. Lochbrunner, B. Engels, and V. Engel ``Ultrafast Exciton Self-Trapping upon Geometry Deformation in Perylene-Based Molecular Aggregates´´ J. Phys. Chem. Lett., 4 , 792–796 (2013).

71. S. Grimme, L Goerigk, and R. F. Fink, ``Spin-component-scaled electron correlation methods´´ WIREs Comput Mol Sci 2, 886–906 (2012) doi: 10.1002/wcms.1110
70.

V. Settels, W. Liu, J. Pflaum, R. F. Fink, and B. Engels ``Comparison of the electronic structure of different perylene-based dye-aggregates´´ J. Comput. Chem. 33, 1544-1553 (2012).

69. V. Sekushin, R. Püttner, R. F. Fink, M. Martins, Y. H. Jiang, H. Aksela, S. Aksela, and G. Kaindl ``A comprehensive study of the vibrationally resolved S 2p−1 Auger electron spectrum of carbonyl sulfide´´ J. Chem. Phys. 137, 044310 (2012).
68.

B. Engels, T. C. Schmidt, C. Gatti, T. Schirmeister, and R. F. Fink ``Challenging Problems in Charge Density Determination: Polar Bonds and Influence of the Environment´´Struct Bond. 147, 47–98 (2012)

67.

J.H.D. Eland, R. F. Fink, P. Linusson, L. Hedin, S. Plogmaker, and R. Feifel ``Single and multiple photoionisation of H2S by 40 - 250 eV photons´´ Phys. Chem. Chem. Phys. 13, 18428 - 18435 (2011).

66.

J. Pfister, C. Schon, W. Roth, C. Kaiser, C. Lambert, K. Gruß, H. Braunschweig, I. Fischer, R. F. Fink, and B. Engels ``Paracyclophanes as Model Compounds for Strongly Interacting π-Systems, Part 3: Influence of the Substitution Pattern on Photoabsorption Properties´´ J. Phys. Chem. A 115, 3583 (2011).

65.

C. Schon, W. Roth, I. Fischer, J. Pfister, R. F. Fink, and B. Engels ``Paracyclophanes as Model Compounds for Strongly Interacting π-Systems, Part 2: Mono–hydroxy[2.2]paracyclophane´´ Phys. Chem. Chem. Phys. 13, 11076 - 11082 (2011)

64.

W. Liu, V. Settels, P. Harbach, A. Dreuw, R. F. Fink, B. Engels ``Assessment of TD-DFT and TD-HF based approaches for the prediction of exciton coupling parameters, potential energy curves and electronic characters of electronically excited aggregates´´ J. Comput. Chem. 32, 1971–1981 (2011)

63.

V. Stehr, J. Pfister, R. F. Fink, B. Engels, and C. Deibel ``First principles calculations of anisotropic charge carrier mobilities in organic semiconductor crystals´´ Phys. Rev. B 83, 155208 (2011)

62.

B. Engels, W. Liu, J. Pfister, V. Settels, H.-M Zhao, R. F. Fink, Electronic Structure of Organic Materials Investigated by Quantum Chemical Calculations, in Comprehensive Nanoscience and Technology Eds.: D. Andrews, G. Scholes, G. Wiederrecht, Elsevier 1, 1-22 (2011).

61.

R. F. Fink ``Spin-component-scaled Møller-Plesset (SCS-MP) perturbation theory: A generalization of the MP approach with improved properties´´, J. Chem. Phys. 133, 174113 (2010).

60.

Ch. Schon, W. Roth, I. Fischer, J. Pfister, C. Kaiser, R. F. Fink, and B. Engels ``Paracyclophanes as Model Compounds for Strongly Interacting π-Systems, Part 1: Pseudo–ortho–dihydroxy[2.2]paracyclophane´´ Phys. Chem. Chem. Phys. 12, 9339-9346 (2010).

59.

A. E. Patrakov, R. F. Fink, K. Fink, T. C. Schmidt, and B. Engels ``Density-functional study on the migration of Cd and Te adsorbates on the (001) surface of CdTe´´ Phys. Stat. Solidi B 247, 937 (2010).

58.

H.-M. Zhao, J. Pfister, V. Settels, M. Renz, M. Kaupp, V. C. Dehm, F. Würthner, R. F. Fink, and B. Engels ``Understanding Ground and Excited State Properties of Perylene Tetracarboxylic Acid Bisimide Crystals by Means of Quantum Chemical Computations´´ J. Am. Chem. Soc. 131, 15660 (2009).

57.

A. Paasche, M. Arnone, R. F. Fink, T. Schirmeister, and B. Engels ``Origin of the Reactivity Differences of Substituted Aziridines: CN vs CC Bond Breakages´´ J. Org. Chem. 74, 5244 (2009).

56.

O. Travnikova, R. F. Fink, A. Kivimäki, D. Céolin, Z. Bao, and M. N. Piancastelli ``Assignment of the L2,3VV normal Auger decay spectrum of Cl2 by ab-initio calculations´´ Chem. Phys. Lett. 474, 67 (2009).

55.

M. Mladenovic, M. Arnone, R. F. Fink, and B. Engels ``Environmental Effects on Charge Densities of Biologically Active Molecules: Do Molecule crystals indeed approximate Protein Surroundings?´´ J. Phys. Chem. B 113, 5072–5082 (2009).

54.

R. F. Fink ``The Multi-Reference Retaining the Excitation degree Perturbation Theory: A size-consistent, unitary invariant, and rapidly convergent wavefunction based ab initio approach´´ Chem. Phys. 356, 39 (2009).

53.

R. F. Fink, M. N. Piancastelli, A.N. Grum-Grzhimailo, and K. Ueda ``Angular distribution of Auger electrons from fixed-in-space and rotating C1s→2π photoexcited CO: Theory´´ J. Chem. Phys. 130, 014306 (2009).

52.

D. Rolles, G. Prümper, H. Fukuzawa, X.-J. Liu, R. F. Fink, A. N. Grum-Grzhimailo, Z. D. Pesic, I. Dumitriu, N. Berra, and K. Ueda ``Molecular-Frame Angular Distributions of Resonant CO:C(1s) Auger Electrons´´ Phys. Rev. Lett. 101, 263002 (2008).

51.

R. F. Fink, J. Seibt, V. Engel, M. Renz, M. Kaupp, S. Lochbrunner, H.-M. Zhao, J. Pfister, F. Würthner, and B. Engels ``Exciton Trapping in π-Conjugated Materials: A Quantum-Chemistry-Based Protocol Applied to Perylene Bisimide Dye Aggregates´´ J. Am. Chem. Soc. (Communication) 130, 12858-12859 (2008).

50.

M. Mladenovic, K. Ansorg, R. F. Fink, W. Thiel, T. Schirmeister, B. Engels ``Atomistic insights into the inhibition of cysteine proteases: First QM/MM calculations clarifying the stereoselectivity of epoxide-based inhibitors´´ J. Phys. Chem. B. 112, 11798 (2008).

49.

M. Mladenovic, R. F. Fink, W. Thiel, T. Schirmeister, and Bernd Engels ``On the Origin of the Stabilization of the Zwitterionic Resting State of Cysteine Proteases: A Theoretical Study´´ J. Am. Chem. Soc. 130, 8696-8705 (2008).

48.

Z. Bao, R. F. Fink, O. Travnikova, D. Ceolin, I. Hjelte, A. Kivimäki, and M. N. Piancastelli ``PCI effect in the O2 near threshold molecular normal Auger spectra´´ J. Phys. B. 41, 125101 (2008).

47.

R. F. Fink, J. Pfister, H.-M. Zhao, B. Engels ``Assessment of quantum chemical methods and basis sets for excitation energy transfer´´ Chem. Phys. 346, 275 (2008).

46.

M. Mladenovic, K. Junold, R. F. Fink, W. Thiel, T. Schirmeister, and B. Engels ``Atomistic Insights into the Inhibition of Cysteine Proteases: First QM/MM Calculations Clarifying the Regiospecificity and the Inhibition Potency of Epoxide- and Aziridine-Based Inhibitors´´ J. Phys. Chem. B 112, 5458-5469 (2008).

45.

R. F. Fink, J. Pfister, A. Schneider, H. Zhao, and B. Engels ``Ab initio configuration interaction description of excitation energy transfer between closely packed molecules´´ Chem. Phys. 343, 353 (2008).

44.

S.-B. Rim, R. F. Fink, J. C. Schöneboom, P. Erk, and P. Peumans ``Effect of molecular packing on the exciton diffusion length in organic solar cells´´ Appl. Phys. Lett. 91, 173504 (2007).

43.

A. E. Patrakov, R. F. Fink, K. Fink, and B. Engels ``Model computations for Cd adsorption on the (001) surface of CdTe´´ Phys. Stat. Sol. (c) 4, 3191 (2007).

42.

M. Lundwall, R. F. Fink, M. Tchaplyguine, A. Lindblad, G. Öhrwall, H. Bergersen, S. Peredkov, T. Rander, S. Svensson and O. Björneholm ``Shell-dependent core-level chemical shifts observed in free xenon clusters´´ J. Phys. B 39, 5225 (2006).

41.

O. Travnikova, R. F. Fink, D. Céolin, Z. Bao, M. N. Piancastelli, and A. Kivimäki ``Disentangling the Complex Line Profiles in the Cl 2p Photoelectron Spectra of Cl2´´ Chem. Phys. Lett. 426, 452 (2006).

40.

R. F. Fink ``Two new unitary-invariant and size-consistent perturbation theoretical approaches to the electron correlation energy´´ Chem. Phys. Lett. 428, 461 (2006).

39.

R. F. Fink, A. Eschner, M. Magnuson, O. Björneholm, I. Hjelte, C. Miron, M. Bassler, S. Svensson, M. N. Piancastelli, S. L. Sorensen ``Specific production of very long-lived core-excited sulfur atoms by 2p−1σ* excitation of the OCS molecule followed by ultrafast dissociation´´ J. Phys. B 39, L269 (2006).

38.

A. Lindblad, R. F. Fink, H. Bergersen, M. Lundwall, T. Rander, R. Feifel, G. Öhrwall, and M. Tchaplyguine, U. Hergenhahn, S. Svensson and O. Björneholm ``Postcollision interaction in noble gas clusters: Observation of differences in surface and bulk line shapes´´ J. Chem. Phys. 123, 211101 (2005).

37.

G. Öhrwall, R. F. Fink, M. Tchaplyguine, L. Ojamäe, M. Lundwall, R. R. T. Marinho, A. Naves de Brito, S. L. Sorensen, M. Gisselbrecht, R. Feifel, T. Rander, A. Lindblad, J. Schulz, L. J. Sæthre, N. Mårtensson, S. Svensson, and O. Björneholm ``The electronic structure of free water clusters probed by Auger electron spectroscopy´´ J. Chem. Phys. 123, 054310 (2005).

36.

M. Alagia, R. Richter, S. Stranges, M. Agåker, M. Ström, J. Söderström, C. Såthe, R. Feifel, S. Sorensen, A. De Fanis, K. Ueda, R. Fink, and J.-E. Rubensson ``Core level ionization dynamics in small molecules studied by x-ray-emission threshold-electron coincidence spectroscopy´´ Phys. Rev. A 71, 012506 (2005).

35.

U. Hergenhahn, A. Rüdel, K. Maier, A. M. Bradshaw, R. F. Fink and A. T. Wen ``The resonant Auger spectra of formic acid, acetaldehyde, acetic acid and methyl formate´´ Chem. Phys. 289, 57 (2003).

34.

K. Wiesner, R. F. Fink, S. L. Sorensen, M. Andersson, R. Feifel, I. Hjelte, C. Miron, A. Naves de Brito, L. Rosenqvist, H. Wang, S. Svensson and O. Björneholm ``Valence photoionization and resonant core excitation of ozone – experimental and theoretical study of the C-state of O3+´´ Chem. Phys. Lett. 375, 76 (2003).

33.

H. Wang, R. F. Fink, M. N. Piancastelli, M. Bässler, I. Hjelte, O. Björneholm, F. Burmeister, R. Feifel, A. Giertz, C. Miron, S. L. Sorensen and S. Svensson ``Is there interference in the resonant Auger electron spectra of N 1s and O 1s → 2π core excited NO?´´ Chem. Phys. 289, 31 (2003).

32.

A. M. Bueno, A. Naves-de-Brito, R. F. Fink, M. Bassler, O. Björneholm , F. Burmeister, R. Feifel, C. Miron, S. L. Sorensen, H. Wang and S. Svensson ``The influence of chemical bonds on the life time of the molecular-field split 2p levels in H2S´´ Phys. Rev. A 67, 022714 (2003).

31.

R. Feifel, L. Karlsson, M.-N. Piancastelli, R. F. Fink, M. Bässler, O. Björneholm, K. Wiesner, C. Miron, H. Wang, A. Giertz, S. L. Sorensen, A. N. de Brito, and S. Svensson `` "Hidden" vibrations in CO: Reinvestigation of resonant Auger decay for the C 1s-1π* excitation´´ Phys. Rev. A 65, 052701 (2002).

30.

R. F. Fink, F. Burmeister, R. Feifel, M. Bässler, O. Björneholm, L. Karlsson, C. Miron, M. N. Piancastelli, S. L. Sorensen, H. Wang, K. Wiesner and S. Svensson ``Spin-orbit selectivity observed for the HCl+ (X 2Π) state using resonant photoemission´´ Phys. Rev. A. 65, 034705 (2002).

29.

F. Burmeister, S. L. Sorensen, O. Björneholm, A. Naves de Brito, R. F. Fink, R. Feifel, I. Hjelte, K. Wiesner, A. Giertz, M. Bässler, C. Miron, H. Wang, M. N. Piancastelli, L. Karlsson and S. Svensson ``Nonadiabatic effects in photoelectron spectra of HCl and DCl. I. Experiment´´ Phys. Rev. A. 65, 012704 (2002).

28.

H. Wang, R. F. Fink, M. N. Piancastelli, I Hjelte, K. Wiesner, M. Bässler, R. Feifel, O. Björneholm, C. Miron, A. Giertz, F. Burmeister, S. L. Sorensen and S. Svensson ``Filtering core excitation spectra: vibrationally resolved constant ionic state studies of N 1s→2π core-excited NO'' J. Phys. B 34, 4417 (2001).

27.

S. L. Sorensen, R. Fink, R. Feifel, M. N. Piancastelli, M. Bässler, C. Miron, H. Wang, I. Hjelte, O. Björneholm and S. Svensson ``High-resolution excitation-energy-dependent study of the Auger decay of the O 1s→2πg core excited state in oxygen´´ Phys. Rev. A 64, 012719 (2001).

26.

I. Hjelte, M. N. Piancastelli, R. F. Fink, O. Björneholm, M. Bässler, R. Feifel, A. Giertz, H. Wang, K. Wiesner, A. Ausmees, C. Miron, S. L. Sorensen and S. Svensson ``Evidence for ultra-fast dissociation of molecular water from resonant Auger spectroscopy´´ Chem. Phys. Lett. 334, 151 (2001).

25.

P. Salek, R. F. Fink, F. Gel'mukhanov, M. N. Piancastelli, R. Feifel, M. Bässler, S. L. Sorensen, C. Miron, H. Wang, I. Hjelte, O. Björneholm, A. Ausmees, S. Svensson and H. Ågren ``Resonant X-ray Raman scattering involving avoided crossings in the final state potential energy curves´´ Phys. Rev. A 62, 062506 (2000).

24.

A. Lüchow and R. F. Fink ``on the systematic improvement of fixed-node diffusion quantum Monte Carlo energies using pair natural orbital CI guide functions´´ J. Chem. Phys. 113, 8457 (2000).

23.

M. Kivilompolo, A. Kivimäki, H. Aksela, M. Huttula, S. Aksela and R. F. Fink ``The gas phase L2,3VV Auger electron spectra of chlorine in XCl (X = H, D, Li, Na, K) molecules´´ J. Chem. Phys. 113, 662 (2000).

22.

M. N. Piancastelli, R. F. Fink, R. Feifel, M. Bässler, S. L. Sorensen, C. Miron, H. Wang, I. Hjelte, O. Björneholm, A. Ausmees, S. Svensson, P. Salek, F. Kh. Gel'mukhanov and H. Ågren ``Bond-distance-dependent decay probability of the N 1s → π* core-excited state in N2´´ J. Phys. B 33, 1819 (2000).

21.

R. F. Fink, S. L. Sorensen, A. Naves de Brito, A. Ausmees and S. Svensson ``The resonant Auger electron spectrum of C 1s-1π* excited ethene: A combined theoretical and experimental investigation´´ J. Chem. Phys. 112, 6666 (2000).

20.

M. Kivilompolo, A. Kivimäki, M. Jurvansuu, H. Aksela, S. Aksela and R. F. Fink ``The Cl(2p) Photoelectron Spectra of the HCl and DCl Molecules: the Effects of the Molecular Field´´ J. Phys. B 33, L157 (2000).

19.

R. F. Fink, M. Kivilompolo and H. Aksela ``Theory and ab initio calculations of 2p photo absorption spectra: The lowest Rydberg resonances in HCl´´ J. Chem. Phys. 111, 10034 (1999).

18.

E. Kukk, J. D. Bozek, W.-T. Cheng, R. F. Fink, A. Wills and N. Berrah ``Auger decay of the C 1s-12π* resonance in carbon monoxide: vibrationally and angularly resolved spectra´´ J. Chem. Phys. 111, 9642 (1999).

17.

A. Marquette, M. Meyer, F. Firotti and R. F. Fink ``Coupling of the vibrational motion of core-excited and valence-ionized states of N2´´ J. Phys. B 32, L325 (1999).

16.

F. Rittner, B. Boddenberg, R. F. Fink and V. Staemmler ``Adsorption of Nitrogen on Rutile (110). 2. Construction of a Full Five-Dimensional Potential Energy Surface´´ Langmuir 15, 1449 (1999).

15.

S. L. Sorensen, R. F. Fink, A. Naves de Brito, A. Ausmees and S. Svensson ``The Resonant Auger Electron Spectrum of Core-Excited Ethylene: A Combined Experimental and Theoretical Investigation´´ J. Electron Spectrosc. Relat. Phenom. 101–103, 75 (1999).

14.

R. Püttner, I. Dominguez, T. J. Morgan, C. Cisneros, R. F. Fink, E. Rotenberg, T. Warwick, M. Domke, G. Kaindl and A. S. Schlachter ``Vibrationally resolved O 1s core-excitation spectra of CO and NO´´ Phys. Rev. A 59, 3415 (1999).

13.

R. F. Fink, M. Kivilompolo, H. Aksela and S. Aksela ``Spin-Orbit Interaction and Molecular Field Effects in the L2,3VV Auger Electron Spectra of HCl´´ Phys. Rev. A 58, 1988 (1998).

12.

F. Rittner, R. Fink, B. Boddenberg and V. Staemmler ``Adsorption of Nitrogen on Rutile (110). Ab initio Cluster Calculations´´ Phys. Rev. B 57, 4160 (1998).

11.

M. N. Piancastelli, M. Neeb, A. Kivimäki, B. Kempgens, H. M. Köppe, K. Maier, A. M. Bradshaw and R. F. Fink ``Vibrationally resolved 1σ → π* decay spectra of CO at the C and O K-edges: experiment and theory´´ J. Phys. B 30, 5677 (1997).

10.

R. Fink ``A theoretical simulation of the 1s → 2π excitation and deexcitation spectra of the NO molecule´´ J. Chem. Phys. 106, 4038 (1997).

9.

Ch. Kaßner, F. Stuhl, M. Luo, M. Lehner, R. Fink and M. Jungen ``On the vacuum ultraviolet radical photolysis CH2 (13B1) + hν → CH (A2Δ) + H (12S): A combined experimental and theoretical investigation´´ J. Chem. Phys. 105, 4605 (1996).

8.

J. Klinkmann, D. Cappus, K. Homann, T. Risse, A. Sandell, T. Porwol, H.-J. Freund, K. Fink, R. Fink and V. Staemmler ``Autoionization spectroscopy of CO on metal oxide surfaces´´ J. Electron Spectrosc. Relat. Phenom. 77, 155 (1996).

7.

R. Fink ``Theoretical autoionization spectra of 1s → π* excited N2 and N2O´´ J. Electron Spectrosc. Relat. Phenom. 76, 295 (1995).

6.

A. Dobbyn, M. von Dirke, R. Schinke and R. Fink ``The photodissociation of FNO in the S1 state: Three-dimensional calculation on a new potential energy surface´´ J. Chem. Phys. 102, 7070 (1995).

5.

K. Fink, R. Fink and V. Staemmler ``Ab initio Calculation of the Magnetic Exchange Coupling in Linear Oxo-Bridged Binuclear Complexes of Titanium (III), Vanadium (III), and Chromium (III)´´ Inorg. Chem. 33, 6219 (1994).

4.

A. B. van der Kamp, R. S. Hiemstra, W. van der Zande, R. Fink and M. Jungen ``The spectroscopy and dynamics of the n=3,4 Rydberg states in O2+´´ J. Chem. Phys. 99, 7487 (1993).

3.

R. Fink and V. Staemmler ``A multi-configuration reference CEPA method based on pair natural orbitals´´ Theor. Chim. Acta 87, 129 (1993).

2.

K. Hegemann, V. Staemmler and R. Fink ``Quantum Chemical ab initio Calculations for Excited States of F IV´´ Z. Phys. D 27, 211 (1993).

1.

R. Koslowski, H. Lebius, V. Staemmler, R. Fink, K. Wiesemann and B. A. Huber ``Collision of doubly charged nitrogen molecules with rare gas atoms´´ J. Phys. B 24, 5023 (1991).