Observed and Calculated Transition Wavenumbers in the n1 and n3 Bands of PD3
( I ) / ( II ) / ( III ) / ( IV ) / ( V ) / ( I ) / ( II ) / ( III ) / ( IV ) / ( V )P(19,13,E ) 18 13 0 E 1587.45548† 1587.44401 1147 RP(18,11,E ) 17 12 1 E 1598.79273 1598.79182 91
P(19,12,A ) 18 12 0 A 1587.67169† 1587.65034 2136 RP(19, 3,A1) 18 4 1 A2 1598.79858 1598.79862 -4
P(19,10,E ) 18 10 0 E 1587.80589 1587.80530 59 P(17, 3,A1) 16 3 0 A2 1598.81325 1598.81413 -89
P(19, 9,A ) 18 9 0 A 1587.92507 1587.92613 -107 RP(19, 3,A2) 18 4 1 A1 1598.81919† 1598.81709 210
P(19, 8,E ) 18 8 0 E 1588.03377 1588.03333 44 *P(19, 1,E ) 18 3 -1 E 1598.81919 1598.81757 162
P(19, 7,E ) 18 7 0 E 1588.12857 1588.12873 -15 P(17, 3,A2) 16 3 0 A1 1598.81919 1598.81972 -54
P(19, 6,A ) 18 6 0 A 1588.21239 1588.21256 -17 P(17, 2,E ) 16 2 0 E 1598.83986 1598.83978 8
P(19, 5,E ) 18 5 0 E 1588.28447 1588.28470 -23 P(17, 1,E ) 16 1 0 E 1598.85700 1598.85689 11
P(19, 4,E ) 18 4 0 E 1588.34506 1588.34519 -13 P(17, 0,A2) 16 0 0 A1 1598.86274 1598.86245 30
P(19, 3,A1) 18 3 0 A2 1588.39748 1588.39862 -114 RP(18,10,E ) 17 11 1 E 1599.40397 1599.40441 -43
P(19, 3,A2) 18 3 0 A1 1588.41163† 1588.40906 257 RP(19, 2,E ) 18 3 1 E 1599.43494 1599.43475 19
P(19, 2,E ) 18 2 0 E 1588.42038 1588.42026 11 P(17,16,E ) 16 16 0 E 1599.94568 1599.94587 -19
P(19, 1,E ) 18 1 0 E 1588.44244 1588.44191 53 RP(18, 9,A ) 17 10 1 A 1600.01228 1600.01264 -37
P(19, 0,A2) 18 0 0 A1 1588.44915 1588.44905 10 RP(19, 1,E ) 18 2 1 E 1600.04736 1600.04763 -27
RP(19,17,E ) 18 18 1 E 1590.46366 1590.46353 14 *P(19, 0,A2) 18 2 -1 A1 1600.06503 1600.06473 30
RP(19,16,E ) 18 17 1 E 1591.07403† 1591.08063 -660 *P(18, 4,E ) 17 6 -1 E 1600.42557 1600.42542 14
RP(19,15,A ) 18 16 1 A 1591.71829† 1591.69582 2247 RP(18, 8,E ) 17 9 1 E 1600.61916 1600.61945 -29
RP(19,14,E ) 18 15 1 E 1592.31029† 1592.30443 586 *P(18, 5,E ) 17 2 0 E 1600.71860 1600.71819 41
P(18,15,A ) 17 15 0 A 1592.49894 1592.49851 43 RP(17,15,A ) 16 16 1 A 1600.71860 1600.71881 -21
P(18,14,E ) 17 14 0 E 1592.64413 1592.64362 51 RP(19, 0,A2) 18 1 1 A1 1601.16961 1601.16921 40
RP(19,13,E ) 18 14 1 E 1592.90574 1592.90479 95 RP(18, 7,E ) 17 8 1 E 1601.22751 1601.22760 -9
P(18,12,A ) 17 12 0 A 1592.93364† 1592.92891 473 *P(17, 8,E ) 16 10 -1 E 1601.30295 1601.30334 -39
P(18,11,E ) 17 11 0 E 1592.95781† 1592.96053 -273 *P(19, 1,E ) 18 1 -1 E 1601.35290 1601.35220 70
P(18,10,E ) 17 10 0 E 1593.09831 1593.09842 -11 RP(17,14,E ) 16 15 1 E 1601.44757 1601.44809 -52
P(18, 9,A ) 17 9 0 A 1593.20559 1593.20507 52 PP(19, 1,E ) 18 0 -1 E 1601.62967 1601.62993 -26
P(18, 8,E ) 17 8 0 E 1593.29934 1593.29982 -48 RP(18, 6,A ) 17 7 1 A 1601.83726 1601.83739 -13
P(18, 7,E ) 17 7 0 E 1593.38396 1593.38453 -56 RP(17,13,E ) 16 14 1 E 1602.14691 1602.14745 -53
P(18, 6,A ) 17 6 0 A 1593.45879 1593.45925 -46 PP(19, 2,E ) 18 1 -1 E 1602.35487 1602.35561 -73
RP(19,12,A ) 18 13 1 A 1593.49645 1593.49705 -59 RP(18, 5,E ) 17 6 1 E 1602.46644 1602.46522 122
P(18, 5,E ) 17 5 0 E 1593.52338 1593.52368 -30 *P(19, 2,E ) 18 0 -1 E 1602.63304 1602.63333 -29
P(18, 4,E ) 17 4 0 E 1593.57735 1593.57755 -20 *P(18, 2,E ) 17 4 -1 E 1602.68581 1602.68613 -32
P(18, 3,A2) 17 3 0 A1 1593.61773 1593.61927 -154 RP(17,12,A ) 16 13 1 A 1602.82409 1602.82462 -53
P(18, 3,A1) 17 3 0 A2 1593.62856 1593.62693 163 PP(19, 3,A1) 18 2 -1 A2 1602.90798 1602.90847 -49
P(18, 2,E ) 17 2 0 E 1593.64661 1593.64635 27 PP(19, 3,A2) 18 2 -1 A1 1603.08425 1603.08440 -15
P(18, 1,E ) 17 1 0 E 1593.66617 1593.66585 32 RP(18, 4,E ) 17 5 1 E 1603.09471 1603.09451 20
P(18, 0,A1) 17 0 0 A2 1593.67264 1593.67222 42 *P(17, 6,A ) 16 8 -1 A 1603.33320 1603.33329 -9
RP(19,11,E ) 18 12 1 E 1594.08134 1594.08248 -115 *P(19, 9,A ) 18 6 0 A 1603.42481 1603.42495 -14
RP(19,10,E ) 18 11 1 E 1594.66317 1594.66305 12 RP(17,11,E ) 16 12 1 E 1603.48539 1603.48524 15
RP(19, 9,A ) 18 10 1 A 1595.24096 1595.24109 -13 P(16,13,E ) 15 13 0 E 1603.50435 1603.50599 -164
*P(19, 5,E ) 18 2 0 E 1595.45793† 1595.46022 -230 P(16,14,E ) 15 14 0 E 1603.50435† 1603.50866 -432
RP(18,16,E ) 17 17 1 E 1595.58776† 1595.58176 600 P(16,12,A ) 15 12 0 A 1603.54322 1603.54337 -15
RP(19, 8,E ) 18 9 1 E 1595.81928 1595.81911 17 P(16,10,E ) 15 10 0 E 1603.62901 1603.62906 -5
RP(18,15,A ) 17 16 1 A 1596.24861 1596.24746 116 P(16,11,E ) 15 11 0 E 1603.65038 1603.64979 58
RP(19, 7,E ) 18 8 1 E 1596.39945 1596.39940 5 P(16, 9,A ) 15 9 0 A 1603.69450 1603.69433 17
RP(18,14,E ) 17 15 1 E 1596.90153 1596.90141 12 RP(18, 3,A2) 17 4 1 A1 1603.72984 1603.73006 -23
RP(19, 6,A ) 18 7 1 A 1596.97438 1596.97452 -15 RP(18, 3,A1) 17 4 1 A2 1603.74393 1603.74337 56
RP(18,13,E ) 17 14 1 E 1597.54190 1597.54261 -71 P(16, 8,E ) 15 8 0 E 1603.75522 1603.75505 17
RP(19, 5,E ) 18 6 1 E 1597.58764 1597.58697 67 P(16, 7,E ) 15 7 0 E 1603.81211 1603.81193 18
*P(19, 2,E ) 18 4 -1 E 1597.64195 1597.64215 -20 PP(19, 4,E ) 18 3 -1 E 1603.83964 1603.84038 -75
P(17,14,E ) 16 14 0 E 1598.03600† 1598.04015 -415 *P(18, 1,E ) 17 3 -1 E 1603.85433 1603.85523 -90
P(17,13,E ) 16 13 0 E 1598.12877 1598.13030 -153 P(16, 6,A ) 15 6 0 A 1603.86371 1603.86386 -16
RP(18,12,A ) 17 13 1 A 1598.17091 1598.17207 -117 P(16, 5,E ) 15 5 0 E 1603.90954 1603.90974 -19
RP(19, 4,E ) 18 5 1 E 1598.19135 1598.19090 46 P(16, 4,E ) 15 4 0 E 1603.94845 1603.94863 -17
P(17,12,A ) 16 12 0 A 1598.23051 1598.22991 59 P(16, 3,A2) 15 3 0 A1 1603.97747 1603.97811 -64
P(17,11,E ) 16 11 0 E 1598.23734 1598.23730 4 P(16, 3,A1) 15 3 0 A2 1603.98265 1603.98211 54
P(17,10,E ) 16 10 0 E 1598.37256 1598.37277 -22 P(16, 2,E ) 15 2 0 E 1604.00055 1604.00043 12
P(17, 9,A ) 16 9 0 A 1598.46111 1598.46120 -9 P(16, 1,E ) 15 1 0 E 1604.01486 1604.01498 -12
P(17, 8,E ) 16 8 0 E 1598.54024 1598.54057 -33 P(16, 0,A1) 15 0 0 A2 1604.01983 1604.01968 15
P(17, 7,E ) 16 7 0 E 1598.61227 1598.61247 -19 RP(17,10,E ) 16 11 1 E 1604.13393 1604.13394 -1
P(17, 6,A ) 16 6 0 A 1598.67627 1598.67654 -27 *P(19, 3,A2) 18 1 1 A1 1604.18938 1604.18888 50
P(17, 5,E ) 16 5 0 E 1598.73195 1598.73220 -25 RP(18, 2,E ) 17 3 1 E 1604.39036 1604.39037 -1
P(17, 4,E ) 16 4 0 E 1598.77887 1598.77888 -1 PP(19, 5,E ) 18 4 -1 E 1604.68159 1604.68211 -52
( I ) Assignments: P, Q, and R refer to n1 transitions; PP, PQ, PR, etc. refer to n3 transitions; *P, *Q, and *R refer to
"perturbation allowed" transitions.
( II ) Values of J, K, l, and symmetry species for the upper level of the transition. Transitions with A symmetry
represent unresolved A1 ¬ A2 or A2 ¬ A1 doublets.
( III ) Observed wavenumbers (in cm-- 1).
( IV ) Calculated wavenumbers (in cm-- 1).
( V ) Observed - Calculated values (in 10-- 5 cm-- 1).
Observed wavenumbers identified by a dagger in column ( III ) have not been included in the fit.
For K = 3p unresolved doublets we used as calculated wavenumbers the average of the reported values (see text).
Continued
RP(17, 9,A ) 16 10 1 A 1604.77481 1604.77487 -6 PP(18, 9,A ) 17 8 -1 A 1613.55837 1613.55677 160
P(16,15,A ) 15 15 0 A 1604.96203 1604.96234 -31 RP(16, 3,A2) 15 4 1 A1 1613.56389 1613.56404 -16
RP(18, 1,E ) 17 2 1 E 1605.03917 1605.03900 17 RP(16, 3,A1) 15 4 1 A2 1613.57052 1613.57058 -6
*P(19, 4,E ) 18 2 1 E 1605.07034 1605.07045 -11 *P(19,10,E ) 18 8 1 E 1613.69294 1613.69264 30
*P(18, 0,A1) 17 2 -1 A2 1605.08502 1605.08524 -23 PP(17, 4,E ) 16 3 -1 E 1613.94878 1613.94899 -21
RP(17, 8,E ) 16 9 1 E 1605.41163 1605.41183 -20 *P(17, 9,A ) 16 6 0 A 1614.02391 1614.02460 -69
*P(17, 4,E ) 16 6 -1 E 1605.47082 1605.47182 -100 P(14, 9,A ) 13 9 0 A 1614.09232 1614.09117 116
PP(19, 6,A ) 18 5 -1 A 1605.55620 1605.55600 21 P(14,10,E ) 13 10 0 E 1614.09232 1614.09279 -47
RP(16,14,E ) 15 15 1 E 1605.89782 1605.89843 -61 P(14, 8,E ) 13 8 0 E 1614.10340 1614.10303 36
*P(18, 2,E ) 17 2 1 E 1606.04823 1606.04695 128 P(14, 7,E ) 13 7 0 E 1614.12327 1614.12305 22
RP(17, 7,E ) 16 8 1 E 1606.04823 1606.04830 -7 P(14,11,E ) 13 11 0 E 1614.14653 1614.14599 54
RP(18, 0,A1) 17 1 1 A2 1606.09416 1606.09383 32 P(14, 6,A ) 13 6 0 A 1614.14653 1614.14650 3
*P(18, 1,E ) 17 1 -1 E 1606.34545 1606.34594 -49 PP(19,14,E ) 18 13 -1 E 1614.18265† 1614.15217 3048
PP(19, 7,E ) 18 6 -1 E 1606.46950 1606.46823 126 P(14, 5,E ) 13 5 0 E 1614.17020 1614.17021 -1
PP(18, 1,E ) 17 0 -1 E 1606.60511 1606.60518 -6 P(14, 4,E ) 13 4 0 E 1614.19193 1614.19202 -9
RP(17, 6,A ) 16 7 1 A 1606.68658 1606.68676 -18 P(14, 3,A2) 13 3 0 A1 1614.21038 1614.20949 89
RP(16,13,E ) 15 14 1 E 1606.70071 1606.70067 4 P(14, 3,A1) 13 3 0 A2 1614.21038 1614.21139 -101
RP(17, 5,E ) 16 6 1 E 1607.33655 1607.33649 6 P(14, 2,E ) 13 2 0 E 1614.22313 1614.22322 -9
PP(18, 2,E ) 17 1 -1 E 1607.35351 1607.35388 -37 P(14, 1,E ) 13 1 0 E 1614.23340 1614.23245 95
PP(19, 8,E ) 18 7 -1 E 1607.42402† 1607.42087 315 P(14, 0,A1) 13 0 0 A2 1614.23340 1614.23538 -198
RP(16,12,A ) 15 13 1 A 1607.44682 1607.44639 43 *P(18, 7,E ) 17 5 1 E 1614.24590 1614.24564 26
*P(18, 2,E ) 17 0 -1 E 1607.61306 1607.61312 -6 P(14,12,A ) 13 12 0 A 1614.26861† 1614.26450 410
*P(17, 2,E ) 16 4 -1 E 1607.71865 1607.71906 -41 RP(15, 9,A ) 14 10 1 A 1614.26861 1614.26757 104
PP(18, 3,A2) 17 2 -1 A1 1607.98203 1607.98200 2 RP(16, 2,E ) 15 3 1 E 1614.26861 1614.26886 -26
RP(17, 4,E ) 16 5 1 E 1607.99034 1607.99041 -7 PP(18,10,E ) 17 9 -1 E 1614.61675† 1614.61362 313
PP(18, 3,A1) 17 2 -1 A2 1608.11630 1608.11630 0 *P(18,12,A ) 17 9 0 A 1614.82102 1614.82092 10
RP(16,11,E ) 15 12 1 E 1608.15942 1608.15885 56 PP(17, 5,E ) 16 4 -1 E 1614.82102 1614.82141 -38
PP(19, 9,A ) 18 8 -1 A 1608.42324† 1608.41731 593 P(14,13,E ) 13 13 0 E 1614.93266 1614.93266 0
RP(17, 3,A1) 16 4 1 A2 1608.65183 1608.65198 -15 RP(15, 8,E ) 14 9 1 E 1614.97114 1614.97074 40
RP(17, 3,A2) 16 4 1 A1 1608.66167 1608.66140 27 RP(16, 1,E ) 15 2 1 E 1614.97696 1614.97683 13
RP(16,10,E ) 15 11 1 E 1608.85039 1608.84980 59 *P(17, 4,E ) 16 2 1 E 1615.08301 1615.08264 37
P(15,10,E ) 14 10 0 E 1608.86886 1608.86843 43 *P(16, 0,A1) 15 2 -1 A2 1615.09815 1615.09802 12
P(15,12,A ) 14 12 0 A 1608.87834 1608.87730 105 *P(19,11,E ) 18 9 1 E 1615.21344 1615.21309 35
P(15,11,E ) 14 11 0 E 1608.87834 1608.87860 -26 PP(19,15,A ) 18 14 -1 A 1615.35045† 1615.32581 2464
PP(18, 4,E ) 17 3 -1 E 1608.90011 1608.90077 -66 RP(15, 7,E ) 14 8 1 E 1615.66636 1615.66616 20
P(15, 9,A ) 14 9 0 A 1608.90488 1608.90434 54 *P(18, 8,E ) 17 6 1 E 1615.67434 1615.67404 29
P(15, 8,E ) 14 8 0 E 1608.94296 1608.94272 23 PP(18,11,E ) 17 10 -1 E 1615.72283† 1615.71809 474
P(15, 7,E ) 14 7 0 E 1608.98241 1608.98233 9 PP(17, 6,A ) 16 5 -1 A 1615.72696 1615.72743 -47
P(15, 6,A ) 14 6 0 A 1609.02071 1609.02068 3 RP(16, 0,A1) 15 1 1 A2 1615.93877 1615.93876 1
P(15, 5,E ) 14 5 0 E 1609.05578 1609.05586 -8 RP(15, 6,A ) 14 7 1 A 1616.35912 1616.35914 -2
P(15, 4,E ) 14 4 0 E 1609.08636 1609.08643 -7 *P(17, 5,E ) 16 3 1 E 1616.43756 1616.43750 6
P(15, 3,A1) 14 3 0 A2 1609.10951 1609.11002 -51 RP(14,12,A ) 13 13 1 A 1616.51530 1616.51549 -18
P(15, 3,A2) 14 3 0 A1 1609.11308 1609.11282 26 PP(16, 1,E ) 15 0 -1 E 1616.54750 1616.54731 19
P(15, 2,E ) 14 2 0 E 1609.12811 1609.12824 -12 PP(17, 7,E ) 16 6 -1 E 1616.67063 1616.67118 -55
P(15, 1,E ) 14 1 0 E 1609.13965 1609.14014 -49 PP(19,16,E ) 18 15 -1 E 1616.75810† 1616.74536 1274
P(15, 0,A2) 14 0 0 A1 1609.14432 1609.14396 36 *P(19,12,A ) 18 10 1 A 1616.75810 1616.75815 -5
*P(19, 7,E ) 18 5 1 E 1609.29198 1609.29160 38 PP(18,12,A ) 17 11 -1 A 1616.87997† 1616.87305 692
RP(17, 2,E ) 16 3 1 E 1609.33520 1609.33516 4 RP(15, 5,E ) 14 6 1 E 1617.05583 1617.05604 -21
*P(19,12,A ) 18 9 0 A 1609.44048† 1609.44320 -272 *P(18, 9,A ) 17 7 1 A 1617.11883 1617.11911 -28
PP(19,10,E ) 18 9 -1 E 1609.46887† 1609.45925 962 PP(16, 2,E ) 15 1 -1 E 1617.33653 1617.33639 14
RP(16, 9,A ) 15 10 1 A 1609.52732 1609.52685 47 RP(14,11,E ) 13 12 1 E 1617.42057 1617.41997 60
PP(18, 5,E ) 17 4 -1 E 1609.75735 1609.75797 -62 PP(17, 8,E ) 16 7 -1 E 1617.65445 1617.65493 -48
P(15,14,E ) 14 14 0 E 1609.95808 1609.95814 -6 RP(15, 4,E ) 14 5 1 E 1617.75668 1617.75691 -24
RP(17, 1,E ) 16 2 1 E 1610.01550 1610.01536 14 *P(17, 6,A1) 16 4 1 A2 1617.80231 1617.80190 41
*P(18, 4,E ) 17 2 1 E 1610.08477 1610.08454 23 *P(17, 6,A2) 16 4 1 A1 1617.80231 1617.80264 -33
*P(17, 0,A2) 16 2 -1 A1 1610.09719 1610.09699 20 PP(16, 3,A2) 15 2 -1 A1 1618.07647 1618.07602 46
RP(16, 8,E ) 15 9 1 E 1610.19607 1610.19577 30 PP(18,13,E ) 17 12 -1 E 1618.09726† 1618.08316 1410
PP(19,11,E ) 18 10 -1 E 1610.56339† 1610.54922 1417 *P(17,11,E ) 16 8 0 E 1618.10848 1618.10829 19
PP(18, 6,A ) 17 5 -1 A 1610.64775 1610.64824 -49 PP(16, 3,A1) 15 2 -1 A2 1618.15165 1618.15153 12
*P(19, 8,E ) 18 6 1 E 1610.73659 1610.73597 61 PP(19,17,E ) 18 16 -1 E 1618.17669 1618.17624 45
RP(16, 7,E ) 15 8 1 E 1610.86138 1610.86127 10 RP(14,10,E ) 13 11 1 E 1618.23141 1618.23045 96
RP(17, 0,A2) 16 1 1 A1 1611.01781 1611.01764 17 *P(19,13,E ) 18 11 1 E 1618.32823 1618.32803 20
RP(15,13,E ) 14 14 1 E 1611.15408 1611.15455 -47 RP(15, 3,A1) 14 4 1 A2 1618.46548 1618.46578 -30
*P(18, 5,E ) 17 3 1 E 1611.46232 1611.46221 11 RP(15, 3,A2) 14 4 1 A1 1618.47005 1618.47021 -16
RP(16, 6,A ) 15 7 1 A 1611.52705 1611.52715 -10 *P(18,10,E ) 17 8 1 E 1618.59982 1618.59983 -1
PP(18, 7,E ) 17 6 -1 E 1611.57767 1611.57654 113 PP(17, 9,A ) 16 8 -1 A 1618.68118 1618.68134 -16