Theoretical Studies of Dynamic Interactions in Excited States of Hydrogen-Bonded Systems

Table 9

Energy splittings calculated for the two-dimensional model potentials for the à state of tropolone.

Band	CIS/6-31++G^** (cm^−1) [59]	CIS/6-311++G^** (cm^−1)	Exp. [53, 54] (cm^−1)
33^0	22.9	20.3	20
33^1	25.1	30.2	33
33^2	27.4	41.2
33^3	29.7	53.2
34^0	20.7	20.0	20
34^1	24.7	28.0	31
34^2	28.8	36.7	29
34^3	33.2	46.1
38^0	24.5	24.4	20
38^1	24.0	18.2
38^2	23.5	9.4	5
38^3	23.0	5.5
39^0	24.7	22.9	20
39^1	24.5	20.1
39^2	24.3	16.8	8
39^3	24.1	12.9
39^4	23.9	10.5	6
39^5	23.7	7.9
39^6	23.5	5.3	5
39^7	23.3	3.5
39^8	23.1	1.6	2