. 2011 Mar 22;134(12):124101. doi: 10.1063/1.3557057

Table III.

SXRS signal decomposition for each excitation. Column (a) is the excitation number: excitation #1 corresponds to Raleigh scattering of the pump pulse and contributes a time-independent, DC contribution to the signal as a function of pulse delay which is neglected. Columns (b) and (c) represent the orbitals contributing to the excitation, with a frequency given in Column (d). Columns (e–h) are the doorway and window amplitudes for pulses tuned to the nitrogen and oxygen core edges, and Columns (i–l) are the signals calculated using these amplitudes, at the frequencies ω_ai.

Ex. #	From orb. (i)	To orb (a)	ω_ai(/eV)	$D_{i a}^{N}$	$W_{i a}^{N}$	$D_{i a}^{O}$	$W_{i a}^{O}$	S^NN(ω_ai)	S^NO(ω_ai)	S^ON(ω_ai)	S^OO(ω_ai)
1	0	0	0.00000	−3.158	11.020	−1.838	1.714	−	−	−	−
2	20	21	14.35505	0.002	−0.008	−0.066	−0.006	−1.742e-05	−1.334e-05	5.241e-04	4.014e-04
3(a)	19	21	15.13399	−0.046	−0.018	−0.501	0.612	8.538e-04	−2.833e-02	9.235e-03	−3.064e-01
4(a^′)	20	22	15.14331	−0.154	−0.087	−0.141	0.186	1.347e-02	−2.870e-02	1.235e-02	−2.632e-02
5	20	23	15.66540	−0.300	−0.126	−0.215	−0.023	3.796e-02	6.934e-03	2.723e-02	4.974e-03
6(b)	20	24	15.80789	−0.413	0.448	−0.375	0.450	−1.852e-01	−1.857e-01	−1.682e-01	−1.687e-01
7(b^′)	19	22	15.92226	−0.305	0.714	−0.164	−0.018	−2.181e-01	5.371e-03	−1.169e-01	2.879e-03
8	19	23	16.44434	−0.000	0.001	−0.001	0.001	−6.531e-07	−6.107e-07	−1.572e-06	−1.471e-06
9	19	24	16.58683	−0.032	−0.013	−0.000	−0.000	4.197e-04	2.032e-06	5.918e-07	2.865e-09
10(c)	20	25	16.59096	−0.266	−0.112	−0.001	0.001	2.987e-02	−3.796e-04	8.140e-05	−1.034e-06
11(d)	20	26	16.91952	−0.323	−0.157	−0.408	0.476	5.058e-02	−1.536e-01	6.387e-02	−1.939e-01
12	19	25	17.36990	−0.000	0.001	0.001	−0.002	−5.809e-08	1.870e-07	5.983e-07	−1.926e-06
13	20	27	17.44763	0.000	0.000	−0.000	0.000	5.177e-09	4.818e-10	−3.340e-09	−3.108e-10
14(e)	18	21	17.49549	−0.304	−0.150	−0.159	−0.017	4.576e-02	5.234e-03	2.387e-02	2.731e-03
15	20	28	17.57582	−0.066	−0.044	−0.072	0.044	2.877e-03	-2.866e-03	3.153e-03	−3.141e-03
16	19	26	17.69846	−0.055	−0.025	−0.074	−0.008	1.398e-03	4.506e-04	1.874e-03	6.038e-04
17	19	27	18.22658	0.002	−0.008	0.002	−0.002	−1.457e-05	−3.115e-06	−1.207e-05	−2.581e-06
18	18	22	18.28376	−0.155	−0.076	−0.077	−0.009	1.176e-02	1.463e-03	5.866e-03	7.298e-04
19	19	28	18.35476	0.000	0.000	−0.045	−0.005	6.213e-08	−1.789e-06	−7.700e-06	2.217e-04
20	17	21	18.59790	−0.431	0.222	−0.036	0.037	−9.553e-02	−1.579e-02	−7.871e-03	−1.301e-03
21	18	23	18.80584	−0.080	−0.035	−0.043	0.043	2.824e-03	-3.450e-03	1.517e-03	−1.853e-03
22	16	21	18.85959	−0.034	−0.015	−0.349	0.252	5.010e-04	−8.481e-03	5.202e-03	−8.806e-02
23	18	24	18.94833	−0.249	0.358	−0.175	−0.019	−8.927e-02	4.616e-03	−6.279e-02	3.247e-03
24	17	22	19.38616	−0.139	0.074	−0.323	0.255	−1.030e-02	−3.556e-02	−2.388e-02	−8.242e-02
25	15	21	19.58259	−0.025	0.032	−0.025	−0.003	−7.955e-04	6.963e-05	−7.934e-04	6.945e-05
26	20	29	19.62674	−0.033	0.045	−0.183	0.165	−1.465e-03	−5.418e-03	−8.124e-03	−3.005e-02
27	16	22	19.64785	−0.095	0.039	−0.025	−0.003	−3.735e-03	2.958e-04	−9.736e-04	7.711e-05
28	18	25	19.73140	−0.048	−0.016	−0.078	−0.008	7.404e-04	3.750e-04	1.209e-03	6.126e-04
29	14	21	19.73546	−0.180	−0.088	−0.009	−0.001	1.586e-02	9.297e-05	7.717e-04	4.524e-06
30	17	23	19.90824	0.001	0.000	0.001	−0.000	2.170e-07	−2.358e-07	2.144e-07	−2.330e-07