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Founded in 1887

Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Ed. by Rademann, Klaus

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Electronic States of the Ultramarine Chromophore S3-

Roberto Linguerri / Najia Komiha / Jürgen Fabian / Pavel Rosmus

Citation Information: Zeitschrift für Physikalische Chemie. Volume 222, Issue 1/2008, Pages 163–176, ISSN (Print) 0942-9352, DOI: 10.1524/zpch.2008.222.1.163, May 2008

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The potential energy surfaces and the spin–orbit couplings for states correlating with the lowest dissociation asymptote S2(X3Σ-g) + S-(2P) of the radical anion of thiozone have been calculated by full valence complete active space self-consistent field (CASSCF), internally contracted multi-reference configuration interaction (IC-MRCI) and for some of the states also by restricted coupled cluster with perturbative triples (RCCSD(T)) ab initio methods. For six electronic states lying below the electron detachment threshold: X2B1, A2B2, B2A1, C2A2, 4Σg-, and the second 2A1, equilibrium geometries and harmonic wavenumbers are reported. For the ground state also anharmonic vibrational levels have been evaluated. Due to the intensity borrowing via vibronic coupling with the B2A1 state also the dipole forbidden AX transition becomes allowed in the Franck–Condon region of the UV spectrum. The C2A2 state responsible for the blue color of ultramarine correlates adiabatically with the first dissociation asymptote S2(X3Σ-g) + S-(2P). Along the dissociation path the regions of vibronic and spin–orbit couplings were located. For the RS2 - S larger than about 2.6Å the electron spin-states of the lowest dissociation asymptote are strongly mixed. The properties of the S3- electronic states are compared with those of O3-.

Keywords: Thiozonide; Ozonide; UV Spectra; Spin-Orbit Coupling; IR Transitions

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