Table A.1
Vibrational transition dipole moments (µ, in atomic units), Franck-Condon factors (FC), R-centroids (in Angstroem) and a comparison of vibrational Einstein A coefficients in (s−1 ) for electronic dipole transitions between the electronic states and .v′ and v′" denote the vibrational quantum numbers of the B and X electronic states, using standard spectroscopic notation.
v′ | v″ | μ2 | FC | R-centroid | A (this work) | A (LB) | A (LB fit) | A (Gilmore) | A (Jain) | A (exp) |
---|---|---|---|---|---|---|---|---|---|---|
0 | 0 | 0.35778 | 0.66043 | 1.09936 | 0.12120E+08 | 0.12141E+08 | 0.11358E+08 | 0.11400E+08 | 0.96400E+07 | 0.12113E+08 |
1 | 0 | 0.14381 | 0.29338 | 1.15234 | 0.63585E+07 | 0.63509E+07 | 0.58055E+07 | 0.57600E+07 | 0.48700E+07 | 0.63533E+07 |
2 | 0 | 0.01855 | 0.04395 | 1.21807 | 0.10422E+07 | 0.10338E+07 | 0.92433E+06 | 0.90200E+06 | 0.75700E+06 | 0.10412E+07 |
3 | 0 | 0.00070 | 0.00223 | 1.31924 | 0.48538E+05 | 0.47044E+05 | 0.41779E+05 | 0.39800E+05 | 0.28100E+05 | 0.48473E+05 |
4 | 0 | 0.00000 | 0.00001 | 1.78097 | 0.21028E+01 | 0.16024E-01 | 0.33176E+01 | 0.22100E+00 | 0.20996E+01 | |
5 | 0 | 0.00000 | 0.00000 | 1.16099 | 0.15460E+03 | 0.16415E+03 | 0.11483E+03 | 0.10200E+03 | 0.15422E+03 | |
6 | 0 | 0.00000 | 0.00000 | 1.48536 | 0.28261E+01 | 0.27201E+01 | 0.18746E+01 | 0.84300E+00 | ||
7 | 0 | 0.00000 | 0.00000 | 1.01526 | 0.59942E+00 | 0.66884E+00 | 0.39725E+00 | 0.44100E+00 | ||
0 | 1 | 0.15065 | 0.25483 | 1.05085 | 0.39087E+07 | 0.39248E+07 | 0.37421E+07 | 0.37100E+07 | 0.34800E+07 | 0.39064E+07 |
1 | 1 | 0.12291 | 0.23395 | 1.11124 | 0.42613E+07 | 0.42601E+07 | 0.39862E+07 | 0.40300E+07 | 0.30800E+07 | 0.42580E+07 |
2 | 1 | 0.19247 | 0.40165 | 1.16065 | 0.86439E+07 | 0.86190E+07 | 0.78847E+07 | 0.78800E+07 | 0.63600E+07 | 0.86353E+07 |
3 | 1 | 0.04222 | 0.10307 | 1.22733 | 0.23924E+07 | 0.23662E+07 | 0.21232E+07 | 0.20800E+07 | 0.16400E+07 | 0.23892E+07 |
4 | 1 | 0.00187 | 0.00648 | 1.33835 | 0.13051E+06 | 0.12523E+06 | 0.11307E+06 | 0.10800E+06 | 0.62300E+05 | 0.13031E+06 |
5 | 1 | 0.00001 | 0.00000 | 2.73467 | 0.45079E+03 | 0.60978E+03 | 0.31441E+03 | 0.16500E+04 | 0.44963E+03 | |
6 | 1 | 0.00001 | 0.00002 | 1.23182 | 0.10006E+04 | 0.10436E+04 | 0.74676E+03 | 0.63500E+03 | ||
7 | 1 | 0.00000 | 0.00000 | 1.68778 | 0.17132E+01 | 0.11743E+01 | 0.10411E+01 | 0.28400E-02 | ||
0 | 2 | 0.04176 | 0.06654 | 1.01127 | 0.81220E+06 | 0.81593E+06 | 0.79329E+06 | 0.78400E+06 | 0.77500E+06 | 0.81179E+06 |
1 | 2 | 0.16867 | 0.28836 | 1.05663 | 0.45068E+07 | 0.45245E+07 | 0.43028E+07 | 0.42800E+07 | 0.38700E+07 | 0.45035E+07 |
2 | 2 | 0.02756 | 0.05622 | 1.13492 | 0.97552E+06 | 0.96981E+06 | 0.91309E+06 | 0.92700E+06 | 0.57400E+06 | 0.97457E+06 |
3 | 2 | 0.19393 | 0.41593 | 1.17003 | 0.88220E+07 | 0.87762E+07 | 0.80480E+07 | 0.80900E+07 | 0.62400E+07 | 0.88099E+07 |
4 | 2 | 0.06399 | 0.16179 | 1.23751 | 0.36465E+07 | 0.35934E+07 | 0.32429E+07 | 0.31900E+07 | 0.23500E+07 | 0.36408E+07 |
5 | 2 | 0.00285 | 0.01107 | 1.36348 | 0.19894E+06 | 0.18799E+06 | 0.17430E+06 | 0.16400E+06 | 0.72600E+05 | 0.19841E+06 |
6 | 2 | 0.00007 | 0.00002 | 0.10585 | 0.60591E+04 | 0.69619E+04 | 0.45578E+04 | 0.11800E+04 | ||
7 | 2 | 0.00003 | 0.00008 | 1.29543 | 0.31318E+04 | 0.31894E+04 | 0.23609E+04 | 0.19900E+04 | ||
0 | 3 | 0.00960 | 0.01458 | 0.97580 | 0.13644E+06 | 0.13708E+06 | 0.13563E+06 | 0.13500E+06 | 0.13600E+06 | 0.13639E+06 |
1 | 3 | 0.08082 | 0.12989 | 1.01663 | 0.16310E+07 | 0.16383E+07 | 0.15890E+07 | 0.15700E+07 | 0.15300E+07 | 0.16300E+07 |
2 | 3 | 0.13443 | 0.23235 | 1.06237 | 0.36891E+07 | 0.37029E+07 | 0.35120E+07 | 0.34700E+07 | 0.30300E+07 | 0.36857E+07 |
3 | 3 | 0.00115 | 0.00361 | 1.25765 | 0.41362E+05 | 0.39322E+05 | 0.39724E+05 | 0.37700E+05 | 0.36200E+04 | 0.41306E+05 |
4 | 3 | 0.17689 | 0.39254 | 1.18093 | 0.81238E+07 | 0.80551E+07 | 0.74228E+07 | 0.74600E+07 | 0.55500E+07 | 0.81111E+07 |
5 | 3 | 0.08073 | 0.21283 | 1.24891 | 0.46087E+07 | 0.45202E+07 | 0.41147E+07 | 0.40700E+07 | 0.27800E+07 | 0.45962E+07 |
6 | 3 | 0.00294 | 0.01362 | 1.39991 | 0.20398E+06 | 0.18781E+06 | 0.18239E+06 | 0.18200E+06 | ||
7 | 3 | 0.00038 | 0.00036 | 0.94040 | 0.31040E+05 | 0.33627E+05 | 0.24067E+05 | 0.16800E+05 | ||
0 | 4 | 0.00200 | 0.00292 | 0.94355 | 0.20169E+05 | 0.20260E+05 | 0.20366E+05 | 0.20700E+05 | 0.20600E+05 | 0.20165E+05 |
1 | 4 | 0.02654 | 0.04060 | 0.98100 | 0.39498E+06 | 0.39682E+06 | 0.39165E+06 | 0.39200E+06 | 0.39200E+07 | 0.39478E+06 |
2 | 4 | 0.10183 | 0.16507 | 1.02187 | 0.21255E+07 | 0.21349E+07 | 0.20658E+07 | 0.20400E+07 | 0.19400E+07 | 0.21238E+07 |
3 | 4 | 0.08959 | 0.15652 | 1.06789 | 0.25166E+07 | 0.25258E+07 | 0.23886E+07 | 0.23200E+07 | 0.19800E+07 | 0.25133E+07 |
4 | 4 | 0.00307 | 0.00347 | 0.92487 | 0.11221E+06 | 0.11709E+06 | 0.10102E+06 | 0.11900E+06 | 0.15400E+06 | 0.11204E+06 |
5 | 4 | 0.15727 | 0.36434 | 1.19380 | 0.72618E+07 | 0.71681E+07 | 0.66593E+07 | 0.66800E+07 | 0.48300E+07 | 0.72417E+07 |
6 | 4 | 0.09123 | 0.25301 | 1.26194 | 0.51923E+07 | 0.50616E+07 | 0.46647E+07 | 0.46900E+07 | ||
7 | 4 | 0.00181 | 0.01188 | 1.46349 | 0.12390E+06 | 0.10755E+06 | 0.11586E+06 | 0.13900E+06 | ||
0 | 5 | 0.00040 | 0.00056 | 0.91381 | 0.27243E+04 | 0.27359E+04 | 0.27908E+04 | 0.29700E+04 | 0.28300E+04 | 0.27245E+04 |
1 | 5 | 0.00722 | 0.01061 | 0.94878 | 0.76996E+05 | 0.77352E+05 | 0.77558E+05 | 0.79400E+05 | 0.78500E+05 | 0.76974E+05 |
2 | 5 | 0.04502 | 0.06935 | 0.98600 | 0.69896E+06 | 0.70223E+06 | 0.69143E+06 | 0.69000E+06 | 0.68000E+06 | 0.69850E+06 |
3 | 5 | 0.10448 | 0.17087 | 1.02696 | 0.22475E+07 | 0.22571E+07 | 0.21794E+07 | 0.21300E+07 | 0.20000E+07 | 0.22448E+07 |
4 | 5 | 0.05202 | 0.09170 | 1.07257 | 0.14899E+07 | 0.14956E+07 | 0.14090E+07 | 0.13100E+07 | 0.11400E+07 | 0.14877E+07 |
5 | 5 | 0.01210 | 0.01679 | 1.00694 | 0.44648E+06 | 0.45950E+06 | 0.40424E+06 | 0.45900E+06 | 0.43100E+06 | 0.44522E+06 |
6 | 5 | 0.14310 | 0.34981 | 1.20893 | 0.66095E+07 | 0.64854E+07 | 0.60984E+07 | 0.59700E+07 | ||
7 | 5 | 0.09439 | 0.27873 | 1.27720 | 0.53246E+07 | 0.51501E+07 | 0.48274E+07 | 0.50200E+07 | ||
0 | 6 | 0.00008 | 0.00011 | 0.88611 | 0.34168E+03 | 0.34310E+03 | 0.35475E+03 | 0.41500E+03 | 0.34186E+03 | |
1 | 6 | 0.00177 | 0.00251 | 0.91911 | 0.13048E+05 | 0.13107E+05 | 0.13333E+05 | 0.14500E+05 | 0.13048E+05 | |
2 | 6 | 0.01536 | 0.02270 | 0.95384 | 0.17265E+06 | 0.17347E+06 | 0.17350E+06 | 0.17900E+06 | 0.17258E+06 | |
3 | 6 | 0.05998 | 0.09303 | 0.99067 | 0.96756E+06 | 0.97207E+06 | 0.95503E+06 | 0.94900E+06 | 0.96652E+06 | |
4 | 6 | 0.09456 | 0.15610 | 1.03197 | 0.20871E+07 | 0.20956E+07 | 0.20198E+07 | 0.19300E+07 | 0.20842E+07 | |
5 | 6 | 0.02654 | 0.04682 | 1.07432 | 0.77139E+06 | 0.77513E+06 | 0.72570E+06 | 0.61200E+06 | 0.76921E+06 | |
6 | 6 | 0.01865 | 0.02530 | 0.99940 | 0.69071E+06 | 0.71257E+06 | 0.62131E+06 | 0.76400E+06 | ||
7 | 6 | 0.13799 | 0.35967 | 1.22604 | 0.63355E+07 | 0.61709E+07 | 0.58971E+07 | 0.55000E+07 | ||
0 | 7 | 0.00001 | 0.00002 | 0.85999 | 0.39812E+02 | 0.40000E+02 | 0.41859E+02 | 0.57400E+02 | 0.39861E+02 | |
1 | 7 | 0.00041 | 0.00056 | 0.89156 | 0.19917E+04 | 0.20008E+04 | 0.20624E+04 | 0.24800E+04 | 0.19927E+04 | |
2 | 7 | 0.00452 | 0.00646 | 0.92426 | 0.35648E+05 | 0.35814E+05 | 0.36340E+05 | 0.40000E+05 | 0.35646E+05 | |
3 | 7 | 0.02495 | 0.03711 | 0.95861 | 0.29428E+06 | 0.29568E+06 | 0.29508E+06 | 0.30600E+06 | 0.29405E+06 | |
4 | 7 | 0.06875 | 0.10731 | 0.99487 | 0.11466E+07 | 0.11519E+07 | 0.11294E+07 | O.lllOOE+07 | 0.11452E+07 | |
5 | 7 | 0.07879 | 0.13146 | 1.03712 | 0.17749E+07 | 0.17816E+07 | 0.17150E+07 | 0.15700E+07 | 0.17700E+07 | |
6 | 7 | 0.01179 | 0.02018 | 1.06524 | 0.34566E+06 | 0.34866E+06 | 0.32186E+06 | 0.20300E+06 | ||
7 | 7 | 0.01947 | 0.02287 | 0.94287 | 0.71913E+06 | 0.74994E+06 | 0.63727E+06 | 0.89000E+06 |
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