Table 4.

Important Transition States, Related Rotatory Strengths, and Oscillator Strengths of 1a1 and 1a2 at the B3LYP/6−31G* Level in the Gas Phase.

species	transition	ΔEa (eV)	λb (nm)	fc	Rveld	Rlene
	104→105	4.75	261	0.010	−1.6	−1.5
	104→106	4.90	253	0.064	5.3	4.7
	103→105	4.97	250	0.034	−5.7	−3.8
	104→106	5.06	245	0.051	6.5	7.6
	103→105	5.10	243	0.003	5.5	5.3
	102→105	5.14	241	0.001	3.3	3.2
1a1	103→106	5.22	237	0.011	−7.4	−7.2
	104→108	5.45	227.3	0.098	−26.4	−25.9
	102→107	5.46	226.9	0.040	−13.5	−13.0
	100→106	5.59	222	0.039	19.1	18.5
	104→110	5.62	221	0.008	−9.4	−9.8
	100→106	5.64	220	0.010	−15.6	−16.1
	103→109	5.66	219	0.004	16.8	16.2
	101→107	5.74	216	0.015	−20.1	−20.8
	104→105	4.74	261	0.013	10.9	10.6
	104→106	4.90	253	0.042	−20.8	−18.9
	103→105	4.98	249	0.029	21.1	20.0
	102→105	5.02	247	0.006	−5.1	−4.9
	104→106	5.04	246	0.051	12.9	13.8
	103→105	5.08	244	0.006	−4.0	−3.8
1a2	102→105	5.16	240	0.003	4.7	4.4
	103→106	5.23	237	0.018	−9.3	−9.2
	104→108	5.44	228	0.128	−57.2	−56.4
	100→106	5.56	223	0.018	−20.1	−20.4
	104→110	5.63	220.4	0.018	−14.2	−14.7
	100→106	5.65	219.6	0.035	20.1	21.2
	103→109	5.65	219.3	0.013	7.3	6.6
	101→107	5.75	216	0.014	10.9	10.8

^aExcited energy.

^bWavelength.

^cOscillator strength.

^dRotatory strength in velocity form (10⁻⁴⁰ cgs).

^eRotatory strength in length form (10⁻⁴⁰cgs).