Experimental and theoretical studies on Rydberg states of CH[sub 2]CO in the region 120–220 nm

Chiang, Su-Yu; Bahou, Mohammed; Wu, Yu-Jong; Lee, Yuan-Pern
September 2002
Journal of Chemical Physics;9/1/2002, Vol. 117 Issue 9, p4306
Academic Journal
Absorption spectra of CH[sub 2]CO and CD[sub 2]CO in the region 120-220 nm were recorded with a continuously tunable light source of synchrotron radiation. Our spectra show improved sensitivity and resolution with no interference from continuous absorptions reported previously. Transitions to Rydberg states associated with excitation to 3s-9s, 3p[sub x]-5p[sub x], and 3d orbitals are assigned based on observed vibronic patterns, isotopic shifts, effective quantum numbers, and comparison with vertical excitation energies predicted with theoretical calculations using time-dependent density functional theory (TD-DFT). Several transitions are reassigned and new vibrational progressions are identified for some Rydberg states. The major active modes for the ns Rydberg series are the C=C stretching (Ï…[sub 4]) and the C=O stretching (Ï…[sub 2]) modes; the CH[sub 2] scissor (Ï…[sub 3]) mode is also active in several transitions. TD-DFT using a polarized basis set (PBS) proves to be an excellent method for predictions of vertical excitation energies and oscillator strengths, especially for higher Rydberg states.


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