Table 8 B3LYP/6-311++G(d,p) wavelength, excitation energies, and the oscillator strengths for NPT

S1

344.39

3.600

0.3120

H-3 → L + 0(2%), H-0 → L + 0(96%)

S2

329.99

3.757

0.0085

H-3 → L + 0(91%), H-3 → L + 1(2%), H-0 → L + 0(2%)

S3

310.18

3.997

0.0793

H-1 → L + 0(98%)

S4

290.03

4.275

0.0077

H-5 → L + 0(29%), H-2 → L + 0(61%), H-0 → L + 1(2%)

H-0 → L + 2(4%)

S5

288.72

4.294

0.0042

H-5 → L + 0(66%), H-2 → L + 0(27%)