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Laser-desorption jet-cooling has been applied in combination with mass-selective gas-phase spectroscopic techniques to study the structure and low-frequency vibrations of diphenylamine ~DPA!. Two-color ~1118! resonance-enhanced multiphoton ionization has been used to measure the vibrationally resolved excitation spectrum of the S 1 S 0 transition in the 305‐309 nm region. Ion-dip measurements have been performed to determine the vibrational structure in the electronic ground state. The electronic spectra of DPA are dominated by long progressions in low-frequency vibrations involving the motion of the phenyl rings as a whole. For the interpretation of the experimental data ab initio calculations have been performed at the Hartree‐Fock level for the S 0 -state and using single-excitation configuration interaction for the S 1 -state. The DPA molecule is found to change from a pyramidal geometry around the N-atom with unequal torsional angles of the phenyl groups in the S0-state to a planar geometry with equal torsional angles in the S1-state. The two most prominent vibrational motions are the in-phase wagging and the in-phase torsion of the phenyl rings. In addition, the resonance-enhanced multiphoton ionization spectra of the S1 S0 transition in the DPA-Ar, DPA-Kr, and DPA-Xe van der Waals complexes have been measured. From these spectra it is inferred that there is a coupling between the van der Waals modes and the low-frequency intra-molecular modes of DPA. © 1996 American Institute of Physics. @S0021-9606~96!01743-6#

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

A study on the structure and vibrations of diphenylamine by resonance-enhanced multiphoton ionization spectroscopy and <i>ab</i> <i>initio</i> calculations

A study on the structure and vibrations of diphenylamine by resonance-enhanced multiphoton ionization spectroscopy and ab initio calculations