Table 2 The excitation energy TV (in eV), oscillator strength f (in atomic units) and wavelength λ (in nm) of the first five excited states of IM1 (CH3CFClOOOCl), IM2 (CH3CFClOOClO) and IM3 (CH3CFClOClO2) at the TD-B3LYP level of theory.

From: Theoretical investigations on mechanisms and kinetics of the CH3CFClO2· with ClO· reaction in the atmosphere

Excited statesIM1 (CH3CFClOOOCl)IM2 (CH3CFClOOClO)IM3 (CH3CFClOClO2)
TVfλTVfλTVfλ
12.950.0001420.01.870.0000663.253.280.0029378.2
23.960.0001313.43.650.0007339.703.780.0742327.7
34.420.0016280.14.560.2238271.834.100.0007302.6
44.950.0381250.44.900.0002252.964.540.0005272.7
55.550.2008223.25.440.0020228.054.720.0044262.8