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Table A.4

Determination of the partition function for transition intensity calculations.

(a) Evolution of the value of Qvr on addition of (b) Sensitivity of the value of Qvr to quantum
successive vibrational states to the summation number limits used in the numerical summation
Jlim = 50, Klim = 15 Evib (cm-1) Qvr (300 K) Qvr (120 K) Jlim Klim Qvr (300 K) Qvr (120 K)
νb = 0 m = 0 0.0 15 055 4474 alla 50 10 113 660 18 021
+ m = 1 8.4 29 292 8509 all 70 10 132 301 18 223
+ m = 2 36.8 41 716 11 379 all 100 10 136 409 18 225
+ m = 3L 80.3 51 802 13 083 all 50 15 117 404 18 035
+ m = 3U 79.7 61 916 14 799 all 70 15 136 815 18 237
+ m = 4 140.6 69 468 15 626 all 100 15b 141 159 18 240
+ m = 5 217.5 74 691 15 955
+ m = 6a 311.1 78 025 16 062
+ m = 6b 311.1 81 359 16 169
+ νb = 1 m = 0 182.2 87 546 16 671 Recommended:
m = 1 191.4 93 465 17 121
m = 2 222.3 98 569 17 431 100 11
m = 3a 268.3 102 663 17 610 all 138 369 18 235
m = 3b 268.9 106 745 17 788 only νb,m = 0,0 17 744 4524
m = 4 333.4 109 741 17 870 only νb,m = 0,0 analytical 17 831 4511
+ νb = 2 m = 0 357.9 112 405 17 931
m = 1 368.6 114 935 17 984
m = 2 402.5 117 404 18 035

Notes.

(a)

Summation over all vibrational states up to 402.5 cm-1 (νb = 2, m = 2).

(b)

Energy level compression problems at highest K and J due to large values of some centrifugal distortion constants in the effective fit.

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