hhu          

Working group for
high resolution molecular spectroscopy

                 s

Prof. Dr. Michael Schmitt 
Institut für Physikalische Chemie I
Universitätsstrasse 26.43.02.43
D-40225 Düsseldorf
Telefon:   0211/81 13691
Telefax:   0211/81 15195 
mschmitt@uni-duesseldorf.de




Publications

The articles with full text links may be downloaded for personal use only. Any other use requires prior permission of the author and the publisher.

2011
  1. John T Yi, Christian Brand, Miriam Wollenhaupt, David W Pratt, W. Leo Meerts and Michael Schmitt: Rotationally resolved electronic spectroscopy of biomolecules in the gas phase. Melatonin. J. Mol . Spectros. 268 (2011) 115

  2. Christan Brand, W. Leo Meerts, and Michael Schmitt: How and why do transition dipole moments depend on conformer structure?  J. Phys. Chem. A115  (2011) 9612
  1. Olivia Oeltermann, Christian Brand, W. Leo Meerts, Jörg Tatchen, and Michael Schmitt: Rotationally resolved electronic spectroscopy of 2,3-bridged indole derivatives: tetrahydrocarbazole. J. Mol. Struct. 933 (2011) 2
  1. Thi-Bao Chau Vu, Christian Brand, W. Leo Meerts, and Michael Schmitt: Rotationally resolved electronic spectroscopy of 1,4-benzodioxan: The anomeric effect in the ground and electronically excited states. ChemPhysChem 12 (2011) 2035
2010

    1. Christian Brand, Olivia Oeltermann, David Pratt, Rainer Weinkauf, W. Leo Meerts, Wim van der Zande, Karl Kleinermanns, and Michael Schmitt: Rotationally resolved electronic spectroscopy of 5-methoxyindole. J. Chem. Phys. 133 (2010) 024303
    1. Jochen Küpper, David W. Pratt, W. Leo Meerts, Christian Brand Jörg Tatchen and Michael Schmitt: Vibronic coupling in indole: II. Investigation of the 1La–1Lb interaction using rotationally resolved electronic spectroscopy. PCCP 12 (2010) 4968     Hot article
    1. Christian Brand, Jochen Küpper, David W. Pratt, W. Leo Meerts, Daniel Krügler, Jörg Tatchen and Michael Schmitt: Vibronic coupling in indole: I. Theoretical description of the 1La–1Lb interaction and the electronic spectrum. PCCP 12 (2010) 4980     Hot article

     2009
    1. Michael Schmitt, Lars Biemann, W. Leo Meerts and Karl Kleinermanns: Analysis of the FTIR spectrum of pyrazine using evolutionary algorithms. J. Mol. Spectros. 257 (2009) 74
    1. Ivo Kalkman, Christian Brand, Thi-Bao Chau Vu, W. Leo Meerts, Yuriy N. Svartsov, Otto Dopfer, Xin Tong, Klaus Müller Dethlefs, Stefan Grimme, and Michael Schmitt : The structure of phenol-Arn (n=1, 2) clusters in their S0 and S1 states. J. Chem. Phys. 130 (2009) 224303
    1. Ivo Kalkman, Thi-Bao Chau Vu., Michael Schmitt, and W. Leo Meerts: Structure and internal rotation in the S0 and S1 states of o-toluidine studied by high resolution UV spectroscopy Phys. Chem. Chem. Phys. 11 (2009) 4311
      2.  
    2. Thi Bao Chau Vu, Ivo Kalkman, W. Leo Meerts, Christian Brand, Yuriy N. Svartsov, Sascha Wiedemann, Rainer Weinkauf, and Michael Schmitt: The conformational landscape of 5-methoxytryptamine studied by rotationally resolved fluorescence spectroscopy and resonant ionization spectroscopy Phys. Chem. Chem. Phys. 11 (2009) 2433
      3.  
    3. Marcel Böhm, Jörg Tatchen, Daniel Krügler, Karl Kleinermanns, Michael G. D. Nix, Tracy A. LeGreve, Timothy S. Zwier, and Michael Schmitt.: High-resolution and Dispersed Fluorescence Examination of Vibronic bands of Tryptamine: Spectroscopic signatures for La/Lb mixing near a conical intersection. J. Phys. Chem. A 113 (2009) 2456
      4.  
    4. Marcel Böhm, Robert Brause, Christoph Jacoby, and Michael Schmitt: Conformational Relaxation Paths in Tryptamine. J. Phys. Chem. A 113 (2009) 448
    2008

    1. Michael Motsch, Markus Schenk, Martin Zeppenfeld, Michael Schmitt, W. Leo Meerts, Pepijn W.H. Pinkse, and Gerhard Rempe: Spectroscopy of the uebergang transition of formaldehyde in the 30140–30790 cm-1 range: The 210 430 and 220 410 rovibrational bands. J. Mol. Spectrosc. 252 (2008) 25

    1. Ivo Kalkman, Thi Bao Chau Vu, Michael Schmitt and W. Leo Meerts : The tunneling splittings in the benzoic acid dimer S0 and S1 state determined by high resolution UV spectroscopy. ChemPhysChem. 9 (2008) 1788

    1. Thi Bao Chau Vu, Ivo Kalkman, W. Leo Meerts, Yuriy N. Svartsov, Christoph Jacoby, and Michael Schmitt,: Rotationally resolved electronic spectroscopy of water clusters of 7-azaindole. J. Chem. Phys. 128 (2008) 214311

    1. Yuriy N. Svartsov and Michael Schmitt,: Electronically excited states of water clusters of 7-azaindole: Structures, relative energies, and electronic nature of the excited states. J. Chem. Phys. 128 (2008) 214310

    2007
    1. Robert Brause, Daniel Krügler, Michael Schmitt, Karl Kleinermanns, Atsushi Nakajima and Terry A. Miller: Determination of the excited-state structure of 7-azaindole-water cluster using a Franck-Condon analysis. J. Chem. Phys. 123 (2007) 224311

    2. Brause, R., Schmitt M. and Kleinermanns, K.: Improved Determination of Structural Changes of 2-Pyridone-(H2O)1 upon Electronic Excitation. J. Phys. Chem. A. 111 (2007) 3287

    3. Robert Brause, Monika Santa, Michael Schmitt, and Karl Kleinermanns: Determination of the Geometry Change of the Phenol Dimer upon Electronic Excitation. ChemPhysChem 8 (2007) 1394
    2006

    1. Böhm, M., Ratzer, C. and Schmitt, M.: The structure of p-chlorophenol and barrier to internal -OH rotation in the S1-state. J. Mol. Struc. 800 (2006) 55

    2. Lee, Y., Kim, B., Schmitt, M. and Kleinermanns, K.: Observation of Ultraviolet Rotational Band Contours of the DNA Base Adenine:
      Determination of the Transition Moment. J. Phys. Chem. A 110 (2006), 11819

    3. Schmitt, M., Brause, R., Marian, C., Salzmann, S. and Meerts, W. L.: Electronically excited states of tryptamine and its microhydrated complex. J. Chem. Phys. 125 (2006), 124309

    4. Schmitt, M., Feng, K., Böhm, M. and Kleinermanns, K.: Low frequency backbone vibrations of individual conformational isomers: tryptamine. J. Chem. Phys. 125 (2006), 144303

    5. Meerts, W. L. and Schmitt, M.: Application of Genetic Algorithms in automated assignments of high resolution spectra. Int. Rev. Phys. Chem. 25 (2006), 353

    6. Schmitt, M., Böhm, M., Ratzer, C., Krügler, D., Kleinermanns, K., Kalkman, I., Berden, G. and Meerts, W. L.: Electronic excitation in the phenol dimer: The intermolecular structure in the S0 and S1 state determined by rotationally resolved electronic spectroscopy. ChemPhysChem 7 (2006), 1241

    7. Schmitt, M., Böhm, M., Ratzer, C., Siegert, S., van Beek, M. and Meerts, W. L.: Electronic excitation in the benzonitrile dimer: The intermolecular structure in the S1 state determined by rotationally resolved electronic spectroscopy. J. Mol. Struct. 795 (2006), 234

    8. Jacoby, C., Böhm, M., Vu, C., Ratzer, C. and Schmitt, M.: Probing the acidity of p-substituted phenols in the excited state: electronic spectroscopy of the p-cyanophenol-water cluster. ChemPhysChem 7 (2006), 448

    9. Schmitt, M., Krügler, D., Böhm, M., Ratzer, C., Bednarska, V., Kalkman, I. and Meerts, W. L.: A genetic algorithm based determination of the ground and excited 1Lb state structure and the orientation of the transition dipole moment of benzimidazole. Phys. Chem. Chem. Phys. 8 (2006), 228

    2005

    1. Brause, R., Krügler, D., Schmitt, M., Kleinermanns, K., Nakajima, A. and Miller, T. A.: Determination of the excited state structure of 7-azaindole water cluster using a Franck-Condon analysis. J. Chem. Phys. 123 (2005), 224311

    2. Meerts, W. L. and Schmitt, M.: A new automated assign and analyzing method for high resolution rotational resolved spectra using Genetic Algorithms. Phys. Scripta 73 (2005), C47

    3. Myszkiewicz, G., Meerts, W. L., Ratzer, C. and Schmitt, M.: Structure Determination of Resorcinol Rotamers by High-Resolution UV Spectroscopy. ChemPhysChem 6 (2005), 2129

    4. Schmitt, M., Böhm, M., Ratzer, C., Vu, C., Kalkman, I. and Meerts, W. L.: Structural selection by microsolvation: conformational locking of tryptamine. J. Am. Chem. Soc. 127 (2005), 10356

    5. Myszkiewicz, G., Meerts, W. L., Ratzer, C. and Schmitt, M.: The structure of 4-methylphenol and its water cluster revealed by rotationally resolved UV-spectroscopy using a genetic algorithm approach. J. Chem. Phys. 123 (2005), 044304

    6. Myszkiewicz, G., Meerts, W. L., Ratzer, C. and Schmitt, M.: Rotational isomers of hydroxy deuterated o- and m-cresols studied by ultraviolet high resolution experiments. Phys. Chem. Chem. Phys. 7 (2005), 2142

    7. Schmitt, M., Ratzer, C., Jacoby, C. and Meerts, W. L.: Structure and barrier to internal rotation of 4-methylstyrene in the S0 - and S1 -state. J. Mol. Struc. 742 (2005), 123

    2004

    1. Jacoby, C. und Schmitt, M.: Torsional barriers in aromatic molecular clusters as probe of the electronic properties of the chromophore. Chem. Phys. Chem. 5 (2004), 1686

    2. Schmitt, M., Ratzer, C., Kleinermanns, K. und Meerts, W. L.: Determination of the structure of 7-azaindole in the electronic ground and excited state using high resolution ultra-violet spectroscopy and an automated assignment based on a genetic algorithm. Mol. Phys. 102 (2004), 1605

    3. Brause, R., Schmitt, M., Spangenberg, D. und Kleinermanns, K.: Determination of the excited state structure of 7-azaindole using a Franck–Condon analysis. Mol. Phys. 102 (2004), 1615

    4. Meerts, W. L., Schmitt, M. und Groenenboom, G.: New applications of the Genetic Algorithm for the interpretation of High Resolution Spectra. Can. J. Chem. 82 (2004), 804

    5. Schmitt, M., Ratzer., C. und Meerts, W. L.: The structure of the phenol-nitrogen cluster. A joint experimental and ab initio study. J. Chem. Phys. 120 (2004), 2752

    2003

    1. Westphal, A., Jacoby, C., Ratzer, C., Reichelt, A. und Schmitt, M.: Determination of the intermolecular geometry of the phenol-methanol cluster. Phys. Chem. Chem. Phys. 5 (2003), 4114

    2002
    1. Küpper, J., Schmitt, M. und Kleinermanns, K.: The Rotationally Resolved Electronic Spectrum of p-Cyanophenol. Phys. Chem. Chem. Phys. 4 (2002), 4634.

    2. Ratzer, C., Küpper, J., Spangenberg, D. und Schmitt, M.: The structure of phenol in the S1-state determined by high resolution UV-spectroscopy. Chem. Phys. 283 (2002), 153.

    3. Ratzer, C., Nispel, M. und Schmitt, M.: Structure of p-fluorophenol and  barrier to internal -OH torsion in the S1-state. Phys. Chem. Chem. Phys. 5 (2002), 812.

    4. Plützer, C., Jacoby, C. und Schmitt, M.: Internal rotation and   intermolecular vibrations of the phenol-methanol cluster: A Comparison of   Spectroscopic Results and Ab Initio Theory. J. Phys. Chem.A 106  (2002), 3998.

    2001
    1. Schmitt, M., Plützer, C. und Kleinermanns, K.: Determination of the   structures of benzotriazole(H2O)1,2 clusters by IR-UV spectroscopy and ab initio theory. Phys. Chem. Chem. Phys. 3 (2001), 4218.

    2. Küpper, J., Westphal, A. und Schmitt, M.: The structure of the binary   phenol-methanol cluster. A comparison of experiment and ab initio theory.   Chem. Phys. 263  (2001), 41.

    2000 - 1991

    1. Schmitt, M., Küpper, J., Spangenberg, D. und Westphal, A.: Determination of the structures and barriers to hindered internal rotation of the phenol-methanol cluster in the S0 and S1 state. Chem. Phys. 254  (2000), 349.

    2. Schmitt, M., Jacoby, C., Gerhards, M., Unterberg, C., Roth, W. und  Kleinermanns, K.: Structures and vibrations of phenol(NH3)2-4 clusters. J. Chem. Phys. 113  (2000), 2995.

    3. Jacoby, C., Roth, W. und Schmitt, M.: A comparison of intermolecular  vibrations and tautomerism in benzimidazole, benzotriazole and their binary   water clusters. Appl. Phys. B 71  (2000), 643.

    4. Roth, W., Spangenberg, D., Janzen, C., Westphal, A. und Schmitt, M.: The  relative stability of benzotriazole tautomers determined by a rotational band  contour analysis of the N-H stretching vibration. Chem. Phys. 248 (1999), 17.

    5. Jacoby, C., Hering, P., Schmitt, M., Roth, W. und Kleinermanns, K.: Investigations of OH--N- and NH--O-type hydrogen-bonded clusters by UV laser spectroscopy. Chem. Phys. 239 (1998), 23.

    6. Jacoby, C., Roth, W., Schmitt, M., Janzen, C., Spangenberg, D. und   Kleinermanns, K.: Intermolecular Vibrations of Phenol(H2O)2-5 and Phenol(D2O)2-5-d1 Studied by UV Double-Resonance Spectroscopy and ab Initio Theory. J. Phys. Chem.A 102  (1998), 4471.

    7. Schmitt, M., Jacoby, C. und Kleinermanns, K.: Torsional splitting of the  intermolecular vibrations of phenol(H2O)1 and its deuterated isotopomers. J. Chem. Phys. 108  (1998), 4486.

    8. Roth, W., Jacoby, C., Westphal, A. und Schmitt, M.: A study of 2H- and 2D-benzotriazole in their lowest electronic states by UV-laser double-resonance spectroscopy. J. Phys. Chem.A 102  (1998), 3048.

    9. Roth, W., Schmitt, M., Jacoby, C., Spangenberg, D., Janzen, C. und Kleinermanns, K.: Double resonance spectroscopy of phenol(H2O)1-12: evidence for ice-like structures in aromate-water clusters?. Chem. Phys. 239 (1998), 1.

    10. Kleinermanns, K., Gerhards, M. und Schmitt, M.: Electronic Spectroscopy of Aromatic Molecules in Jet-Cooled Hydrogen Bonded Clusters- Structure and   Fluxionality. Ber. Bunsenges. Phys. Chem. 101  (1997), 1785.

    11. Berden, G., Meerts, W. L., Schmitt, M. und Kleinermanns, K.: High resolution UV spectroscopy of phenol and the hydrogen bonded phenol-water cluster. J. Chem. Phys. 104  (1996), 972.

    12. Gerhards, M., Schmitt, M., Kleinermanns, K. und Stahl, W.: The structure of phenol(H2O) obtained by microwave spectroscopy. J. Chem. Phys. 104  (1996), 967.

    13. Schmitt, M., Müller, H., Henrichs, U., Gerhards, M., Perl, W., Deusen, C. und  Kleinermanns, K.: Structure and vibrations of phenol(CH3OH);(CD3OD) in the electronic ground and excited state, revealed by spectral hole burning and dispersed fluorescence spectroscopy. J. Chem. Phys. 103  (1995), 584.

    14. Schmitt, M., Henrichs, U., Müller, H. und Kleinermanns, K.:Intermolecular vibrations of the phenol dimer revealed by spectral hole burning and dispersed fluorescence spectroscopy. J. Chem. Phys. 103 (1995), 9918.

    15. Schiefke, A., Deusen, C., Jacoby, C., Gerhards, M., Schmitt, M., Kleinermanns,  K. und Hering, P.: Structure and vibrations of the phenol-ammonia cluster. J. Chem. Phys. 102  (1995), 9197.

    16. Schmitt, M., Müller, H. und Kleinermanns, K.: A study of intermolecular vibrational frequencies of phenol(H2O)3 by spectral hole burning spectroscopy. Chem. Phys. Letters 218 (1994), 246.

    17. Kamps, R., Müller, H., Schmitt, M., Sommer, S., Wang, Z. und Kleinermanns,   K.: Photooxidation of exhaust pollutants. I. Degregation efficiencies, quantum yields and products of benzene photooxidation. Chemosphere 27  (1993), 2127.

    18. Gerhards, M., Kimpfel, B., Pohl, M., Schmitt, M. und Kleinermanns, K.: Vibronic spectroscopy of jet-cooled hydrogen bonded clusters. J. Mol. Struct. 270  (1992), 301.

    19. Wolf, K., Kuge, H.-H., Schmitt, M. und Kleinermanns, K.: Kinetics of   Formation and Vibronic Spectroscopy of H-Bonded Clusters in Supersonic Jets. Ber. Bunsenges. Phys. Chem. 96  (1992), 1309.

    20. Pohl, M., Schmitt, M. und Kleinermanns, K.: Vibrational spectroscopy of   size-assigned p-cresol/H2O-clusters in the S0 and S1 state. Chem. Phys. Letters 177  (1991), 252.

    21. Schmitt, M., Pohl, M. und Kleinermanns, K.: Two color ionization dip spectroscopy of size assigned hydrogen bonded clusters. Internat. Phys. Conf. 114  (1991), 421.

    22. Pohl, M., Schmitt, M., Wolf, K. und Kleinermanns, K.: Microscopic shifts of size assigned p-cresol(H2O)n-cluster spectra. J. Chem. Phys. 94 (1991), 1717.

    23. Kleinermanns, K. und Schmitt, M.: Process for processing solid particles  containing toxic chemicals. PCT Int. Appl. 2000). Patent WO 9118671 A1.