Experimental trapping sequence. (a) Full mass spectrum of the species produced in the electrospray ionization (ESI) source. The complexes of tryptophan with one, two, and three silver atoms are labeled with numbers. (b) isolation of the complex. (c) Photofragmentation mass spectrum of . The two main fragments observed at of 311 and 418 are due to a loss of and Ag, respectively.
(Color online) Experimental photofragmentation spectrum of . The photofragmentation spectra of and are from Ref. 9.
(Color online) (a) Calculated TD-DFT photoabsorption spectrum of . The lowest energy structure is shown. (b) Thermal broadening of the above absorption spectrum obtained by MD simulations is compared with experimental findings at (red curve). The resulting statistical ensemble around the most stable structure is shown.
(Color online) In black, calculated photoabsorption spectrum of (upper panel), (middle panel) and (lower panel). The lowest energy structures are shown. The red curves show experimental spectra for (upper panel) and (lower panel). The theoretical spectra (blue lines) have been broadened by a Lorentzian function with the width of .
(Color online) (a) Occupied and unoccupied molecular Kohn-Sham orbitals for used for description of electronic excitations given in Table I. HOMO labels the highest occupied molecular orbital and LUMO the lowest unoccupied molecular orbital. (b) Leading excitations and involved orbitals in the dominant transition at . (c) Electron density difference between the second electronically excited state corresponding to the dominant transition at and the ground electronic state . Light areas represent regions of reduced electron density and dark areas regions of accumulated electron density .
Nature of intense transitions in the lowest energy structure of
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