The ab initio potential energy surfaces of the FSO3 radical electronic first excited state 2 E. The coordinates are two components of the two-fold degenerate e-type anion normal coordinates. From the top, the PESs belong to the ν6, ν5, and ν4 fundamentals.
The equilibrium geometry of the anion ground state and the FSO3 radical two lowest electronic states (in a.u. and degrees) geometries optimized under C 3v symmetry constraint and their energy separation (in cm−1) calculated by RHF-CCSD/ and CCSD-EOMIP/cc-pV(Q+d)Z(fc), respectively.
The determined intrastate coupling constants κ, diabatic force constants ω, and interstate coupling constants λ in cm−1.
The calculated vibronically perturbed harmonic frequencies of the FSO3 radical in the framework KDC-LVC approximation and experimental results 2 (cm−1).
The calculated vibronic levels of the ground electronic state of the FSO3 radical in the framework KDC-LVC approximation and available experimental results 2 (cm−1).
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