Supplementary Data for

High Resolution Spectroscopy and Channel-Coupling Treatment of NaRb
A1+ - b3 complex

by

Maris Tamanis, Ruvin Ferber,
Andrei Zaitsevskii, Elena A.Pazyuk, Andrei V.Stolyarov,
Hongmin Chen, Jianbing Qi, He Wang and William C.Stwalley


1. Experimental rovibronic termvalues
2. Effective vibronic term values, rotational and centrifugal distortion constants
3. Gaussian basis set for Na
4. Gaussian basis set for Rb
5. Spin-orbit pseudopotential scaling factors
6. Ab initio potential energy functions
7. X-A transition dipole moment function
8. Spin-orbit interaction parameters
1. Experimental rovibronic termvalues $T_{v_{A},J_{A}}^{exp}$ (in cm-1) of the 23Na85Rb $A^{1}\Sigma ^{+}\sim b^{3}\Pi $ complex.
J v* v*+1 v*+2 v*+3 v*+4 v*+5 v*+6 v*+7
10 12131.960 - - - - - - -
11 12133.069 - - - - - - -
12 12134.222 12197.295 12259.804 12326.115 12374.072 12450.482 12516.418 12577.987
13 - - 12260.772 - 12375.572 - - 12579.431
14 12136.857 12200.022 12262.141 12328.654 12377.191 12453.005 12518.970 12580.878
15 - - 12263.607 12330.071 - 12454.408 12520.393 12582.354
16 12139.883 12203.205 12265.161 12331.572 12380.738 12455.900 12521.907 12583.880
17 12141.548 - 12266.818 12333.173 12382.666 12457.485 12523.518 12585.476
18 12143.310 12206.892 12268.568 12334.862 12384.687 12459.159 12525.227 12587.154
19 - - 12270.407 12336.647 12386.813 12460.935 12527.034 12588.915
20 - - - - - 12462.796 12528.936 12590.764
21 - - - - - 12464.750 - -
J v*+8 v*+9 v*+10 v*+11 v*+12 v*+13 v*+14 v*+15
                 
8 - - - 12827.723 - - - -
9 - 12702.650 12758.989 12828.550 - - - 13081.384
10 - 12703.566 12760.082 12829.472 - - - 13082.287
11 12640.360 12704.570 12761.277 12830.480 12897.129 - 13021.074 13083.286
12 12641.481 12705.669 12762.571 12831.576 12898.239 12953.997 13022.151 13084.366
13 12642.696 12706.855 12763.966 12832.769 12899.444 12955.353 13023.320 13085.543
14 12644.002 12708.135 12765.460 12834.054 12900.748 12956.797 13024.574 13086.809
15 12645.400 12709.504 12767.045 12835.427 12902.142 12958.333 13025.918 13088.167
16 12646.891 12710.966 12768.729 12836.889 12903.634 12959.955 13027.360 13089.617
17 12648.473 12712.517 12770.503 12838.445 12905.221 12961.666 13028.882 13091.157
18 12650.145 12714.161 12772.369 12840.090 12906.907 12963.461 13030.499 13092.792
19 12651.917 12715.899 12774.320 12841.828 12908.688 12965.338 13032.211 13094.517
20 12653.775 12717.722 12776.364 12843.653 12910.566 12967.301 13034.010 13096.342
21 12655.723 12719.639 12778.491 12845.567 12912.544 12969.347 13035.902 13098.253
22 - 12721.649 12780.701 12847.573 12914.621 12971.471 13037.898 -
23 - 12723.747 12782.994 12849.667 12916.806 12973.677 13040.001 -

 
2. Effective vibronic term values $T_{v_{A}}^{eff}$, rotational $B_{v_{A}}^{eff}$ and centrifugal distortion $D_{v_{A}}^{eff}$ constants (in cm-1) corresponding to the vibrational levels v*A=v*A+n of the 23Na85Rb $A^{1}\Sigma ^{+}\sim b^{3}\Pi $ complex. The $^{\dag }$ symbol highlights the strong locally perturbed terms. v*A=6.
n $T_{v_A}^{eff}$ $B_{v_A}^{eff}\times 10^{-2}$*10-2 $D_{v_A}^{eff}\times10^{-7}$*10-7
0 12126.60 4.885 0.073
1$^{\dag }$ 12189.72 4.716 -88.9
2 12251.84 4.926 10.7
3 12318.76 4.722 3.68
4$^{\dag }$ 12364.87 5.892 54.7
5 12443.18 4.685 3.61
6 12509.07 4.703 -6.7
7$^{\dag }$ 12569.33 5.885 190
8 12634.19 4.682 4.56
9 12698.54 4.571 0.76
10$^{\dag }$ 12754.05 5.542 55.0
11 12824.41 4.599 4.40
12 12891.05 4.591 -14.0
13$^{\dag }$ 12945.78 5.360 55.8
14 13015.20 4.446 -8.10
15 13077.33 4.500 -6.20

3. Contracted (7s7p5d3f)/[6s6p5d3f] Gaussian valence basis set for Na

Exponents
Contraction
s
20.28
6.260
1.988
0.6234
0.2432
0.07191
0.02914
0.0101
-0.10612652
-0.05818501
1.
1.
1.
1.
1.
1.
p
25.26
5.895
1.706
0.5024
0.1887
0.0465
0.0163
0.0057
0.07717759
0.31790023
1.
1.
1.
1.
1.
1.
d
1.856
0.5024
0.2087
0.0465
0.0163
1.
1.
1.
1.
1.
f
0.825
0.25
0.075
1.
1.
1.

4. [7s7p5d3f] Gaussian valence basis set for Rb

Exponents
Contraction
s
1.385
0.9859
0.2822
0.053379
0.021018
0.00991
0.0033
1.
1.
1.
1.
1.
1.
1.
p
3.070
0.6119
0.2125
0.06601
0.020506
0.008855
0.00308
1.
1.
1.
1.
1.
1.
1.
d
0.60815
0.21126
0.0725
0.02549
0.00886
1.
1.
1.
1.
1.
f
0.24
0.095
0.037
1.
1.
1.

5. Spin-orbit pseudopotential scaling factors

Na
Rb
1.4576 
1.1829

6. Ab initio potential energy functions, a.u., +71.

R, a.u.
X1+
a3+
b3
A1+
B1
D1
5.7
5.9
6.16 
6.4 
6.64 
6.885 
7.16 
7.38 
7.6 
7.8928 
8.16 
8.4 
8.9 
9.4 
9.9 
10.900 
11.500 
12.10 
12.65 
13.25 
-.64134261
-.64371527
-.64578216
-.64689498
-.64735054
-.64728529
-.64671339
-.64591227
-.64492481
-.64330764
-.64163552
-.64000384
-.63659727
-.63340845
-.63054525
-.62631776
-.62453858
-.62319681
-.62244649
-.62169750
-.60157608
-.60514139
-.60898121
-.61187840
-.61425485
-.61624348
-.61803504
-.61915177
-.62006788
-.62094559
-.62145335
-.62172948
-.62199311
-.62203690
-.62191494
-.62169807
-.62148380
-.62122165
-.62114266
-.62088005
-.59059965
-.59271408
-.59456382
-.59553619
-.59592666
-.59584893
-.59529433
-.59453030
-.59356065
-.59194676
-.59020388
-.58851193
-.58480588
-.58114716
-.57765364
-.57193455
-.56929954
-.56725361
-.56604827
-.56493265
-.57278074
-.57677788
-.58102398
-.58416427
-.58665148
-.58861434
-.59024624
-.59115027
-.59177481
-.59217123
-.59216556
-.59195330
-.59103702
-.58975448
-.58817523
-.58461704
-.58219936
-.57965572
-.57749142
-.57499559
-.55874237
-.56185452
-.56500389
-.56716346
-.56872831
-.56983638
-.57060668
-.57090732
-.57101103
-.57084672
-.57044814
-.56998274
-.56890671
-.56787655
-.56692844
-.56560045
-.56495729
-.56438318
-.56413792
-.56372637
-.54263740
-.54573534
-.54901679
-.55141625
-.55328161
-.55472669
-.55587329
-.55644575
-.55677850
-.55682965
-.55651291
-.55603826
-.55463954
-.55299977
-.55127496
-.54842261
-.54711256
-.54609108
-.54557800
-.54497714

7. Ab initio A-X transition dipole moment function, a.u.

R, a.u.
d
5.7
5.9
6.16 
6.4 
6.64 
6.885 
7.16 
7.38 
7.6 
7.8928 
8.16 
8.4 
8.9 
9.4 
9.9 
10.900 
11.500 
12.10 
12.65 
13.25 
  3.624037 
   3.666856 
   3.726658 
   3.783785 
   3.844262 
   3.907985 
   3.979797 
   4.036740 
   4.091504 
   4.160126 
   4.215305 
   4.259858 
   4.326366 
   4.351244 
   4.328890 
   4.151369 
   3.990418 
   3.820656 
   3.677080 
   3.546604 

8. Ab initio spin-orbit parameters, cm-1

R, a.u.
A1+ - b3 coupling
 b3splitting
5.7
5.9
6.16 
6.4 
6.64
6.885 
7.16 
7.38 
7.6 
7.8928 
8.16 
8.4 
8.9 
9.4 
9.9 
10.900 
11.500 
12.10 
12.65 
13.25
  53.32 
  51.42 
  49.00 
  47.18 
  45.44 
  43.88 
  42.37 
  41.38 
  40.53 
  39.65 
  38.98 
  38.54 
  38.18 
  38.34 
  38.95 
  41.15 
  42.84 
  44.46 
  46.26 
  48.37 
 62.32 
 58.95 
 55.06 
 51.90 
 49.13 
 46.70 
 44.35 
 42.78 
 41.47 
 40.12 
 39.24 
 38.71 
 38.44 
 39.26 
 41.16 
 47.81 
 52.75 
 57.12 
 60.83 
 63.96 

 
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