Table I
Symmetries and degeneracies of the five fundamentals of C2 D2 7 .
ν 1 ∑g + infrared inactive nondegenerate ν 2 ∑g + infrared inactive nondegenerate ν 3 ∑u + infrared active nondegenerate ν 4 π g + infrared inactive doubly degenerate ν 5 π u + infrared active doubly degenerate
Table II
Determination of the v 4 fundamental frequency.
(ν 3 + ν 4 1 ) − (ν 3 + ν 4 1 − ν 4 1 ⋯ ν 4 1 ) = 510.670 (ν 3 ) − (ν 3 − ν 4 1 ) = 510.693 Av = 510.68 cm−1
Table III
Rotational constants of C2 D2 .
Upper Lower ν 0 − B ′ l ′2 + B ″ l ″2 Obs.a Q
1
2 height edgeB ″ B ′ − B ″ PR × 10−3 B ′ − B ″ Q × 10−3 D ″ × 10−7 D ′ × 10−7 ν 1 ν 2 ν 3 ν 4 ν 5 ν 1 ν 2 ν 3 ν 4 ν 5 0 0 1 11 0 0 0 0 22 0 1919.93 1919.99 0.850 −5.18c 0 0 1 0 0 0 0 0 11 0 1928.501 1928.62b 0.85822 −4.909 −8.151 7.90 7.61 1 0 0 0 11 0 0 0 0 22 2152.07 2151.98b −8.93c 1 0 0 11 0 0 0 0 11 11 2159.46 2159.52b −9.37c 1 0 0 0 11 0 0 0 0 20 2163.67 2163.7 0.8518 −6.32 1 0 0 0 0 0 0 0 0 11 2167.443 2167.46b 0.84832 −6.386 −9.643 8.2 8.2 0 0 1 11 0c 0 0 0 11 0c 2433.646 2433.60 −4.58 7.8 0 0 1 11 0d 0 0 0 11 0d 2433.646 −4.43 21.3 0 0 1 0 11 c 0 0 0 0 11 c 2434.069 2434.08 −4.33 8.2 0 0 1 0 11 d 0 0 0 0 11 d 2434.069 −4.49 12.9 0 0 1 0 0 0 0 0 0 0 2439.254 0.84794 −4.505 7.85 7.85 0 0 1 11 11 c 0 0 0 0 11 c 2938.71 2938.72b 0.8484 −0.41 −6.3c 8 8 0 0 1 11 11 d 0 0 0 0 11 d 2938.71 0.8516 −4.15 11.6 11.7 0 0 1 33 0 0 0 0 22 0 2938.82 2938.84 ~5c 0 0 1 22 0c 0 0 0 11 0c 2941.54 2941.66 0 0 1 22 0d 0 0 0 11 0d 2941.54 0.85166 −4.32 11.7 5.8 0 0 1 20 0 0 0 0 11 0 2941.6 2941.6 0.8478 −2.54 0 0 1 11 0 0 0 0 0 0 2944.316 2944.50b 0.84794 −4.040 −0.834 7.76 8.32 1 0 0 0 21 c 0 0 0 0 11 c 3226.11 3226.19b 0.8482 −1.75 −4.88c 30 1 0 0 0 21 d 0 0 0 0 11 d 3226.11 0.8513 −5.33 7.3 8.9 1 0 0 0 11 0 0 0 0 0 3234.773 3234.84b 0.84794 −5.434 −2.290 7.6 7.6
a Band centers have not been corrected for the −
B ′ l ′2 +
B ″ l ″2 term.
b Q branch resolved.
c Average value of two split bands.
Table IIIa
Bands of questionable identity.
Upper Lower ν 0 − B ′ l ′2 + B ″ l ″2 Obs.a Q
1
2 height edgeB ″ B ′ − B ″ PR × 10−3 ν 1 ν 2 ν 3 ν 4 ν 5 ν 1 ν 2 ν 3 ν 4 ν 5 1930.35 0 0 1 20 0 0 0 0 20 0 2425.44 0.8500 −4.6 0 0 1 22 0 0 0 0 22 0 2427.97 2427.95 0.8511 −4.0 0 0 1 0 22 0 0 0 0 22 2428.15 2428.07 0.8521 −4.97 c 1 0 0 11 0c 0 0 0 0 11 c 2662.77 0.84788 −5.89 1 0 0 11 0d 0 0 0 0 11 d 2662.77 2662.77 0.85138 −5.84 1 0 0 11 11 0 0 0 0 20 2674.211 2674.23 0.8495 −5.61c 0 0 1 20 11 0 0 0 11 11 2931.34b 0 0 1 11 20 0 0 0 0 20 2931.84 0 0 1 11 22 0 0 0 0 22 2932.62 0 0 1 31 0 0 0 0 22 0 2935.27 0 0 1 31 0 0 0 0 20 0 2939.66 1 0 0 22 11 0 0 0 22 0 3212.88b 1 0 0 0 33 0 0 0 0 22 3219.74b 1 0 0 11 11 0 0 0 11 0 3221.64b
a Band centers have not been corrected for the −
B ′ l ′2 +
B ″ l ″2 term.
b Q banch partially resolved.
c Average value of 2 split bands.
Table IIIb
Rotational constants of C2 D2 in cm−1 .
× 10−3 α 1 = 5.91X 15 = −8.27α 3 = 4.505X 34 = −5.625 α 4 = −2.01α 5 = −2.05α 4 PR = −0.43α 5 PR = −0.477q 4 = 3.16q 5 = 3.14
Table IV
Composite.
Δ2 F ″ (J ) = R (J − 1) − P (J + 1) J ″ 3234. 2944. 2439. Av 3 Saksena 0 … … … 1 5.105 5.066a 5.079 5.092 5.304a 2 8.472 8.463 8.546 8.494 8.602a 3 11.872 11.866 11.872 11.870 11.866 4 15.283 15.245 15.277 15.268 15.268 5 18.681a 18.645 18.655 18.650 18.651 6 … 22.053 22.038 22.045 22.033 7 25.425 25.435 25.430 25.430 25.440 8 28.829a 28.820 28.809 28.820 28.820 9 32.221 32.218 32.196 32.212 32.213 10 35.593 35.616 35.536a 35.605 35.605 11 39.007 38.996 38.949a 39.002 38.993 12 … 42.388 42.346a 42.388 42.391 13 45.781 45.753 45.759 45.764 45.778 14 … 49.155 49.158 49.156 49.156 15 52.538 52.548 52.523 52.536 52.537 16 55.956 55.952 55.950 55.952 55.930 17 59.309 59.319 59.343 59.324 59.309 18 62.693 62.703 62.737 62.711 62.687 19 66.126a 66.114 66.101 66.107 66.091 20 69.456a 69.488 69.497 69.492 69.483 21 72.845 72.867 72.890 72.867 72.864 22 76.236 76.246 76.251 76.244 76.240 23 79.614 79.626 79.639 79.626 79.624 24 82.986 83.022 82.997 83.001 83.004 25 86.417 86.397 86.365 86.393 86.379 26 89.736 89.782 89.712a 89.759 89.740 27 93.159 93.143 93.109a 93.151 93.145 28 96.516 96.527 96.489a 96.521 96.479 29 99.902 99.902 99.878a 99.902 99.900 30 … 103.275 103.227a 103.275 … 31 106.647 106.649 … 116.648 … 32 109.998 110.027 … 110.013 … 33 113.369 113.369 … 113.369 … 34 116.755 116.725 … 116.740 … 35 120.097 … … 120.097 …
a Blended values not used in averaging.
Table V
Progress of B 0 and D 0 for C2 D2 .
Author Date B 0 cm−1 D 0 × 10−7 cm−1 Plyler and Gailar 1951 0.8471 ± 0.0003 Talley and Nielsen 1951 0.84827 Saksena 1952 0.84787 ± 0.00015 8.0 ± 0.7 Talley and Nielsen 1954 0.84788 8.4 Overend and Thompson 1955 0.8479 Allen et al . 1956 0.84770 ± 0.00007a 7.04 ± 0.63 Allen-Seac 1956 0.84788 9.3 Present Comb-diff 1961 0.84796 ± 0.00006a 8.0 ± 0.5 Present least squares 1961 0.84809 ± 0.00008a 9.0 ± 0.6 Present and Saksena 0.84794 ± 0.00005a 7.85± 0.4
a Uncertainty is the probable error.
Table VI
v 4 1 ground state Δ2 F c ″ .
(B 4 c ″ = 0.84836 and D 4 c ″ =8.35 × 10−7 ) J 1928 cm−1 2433 cm−1 2938 cm−1 2941 cm−1 Av ν 3 − ν 1 4 v 3 + ν 4 1 − ν 4 1 ν 3 + ν 4 1 + ν 5 1 − ν 4 1 ν 3 + 2ν 4 0 − ν 4 1 0 1 2 8.503a 8.503a 3 11.855 11.897 11.89 11.875 11.881 4 15.265 15.310 … 15.249 15.276 5 18.689 18.68 18.621 18.663 6 22.067 22.104 22.05 22.034 22.067 7 25.451 25.484 22.46 25.443 25.459 8 … 28.904a 28.86 28.828 28.844 9 32.206 32.296 32.21 32.246 32.239 10 35.618 35.689 35.60 35.604 35.627 11 39.076 39.00 39.011 39.026 12 42.388 42.483 42.44 42.420 42.434 13 45.785 45.909 45.90 45.763 45.840 14 49.175 49.348a 49.23 49.139a 49.180 15 52.567 52.783a 52.56 62.562 52.565 16 55.944 56.093a 56.03a 55.942 55.952 17 59.338 59.484a 59.353 59.350 18 62.721 62.812a 62.711 62.716 19 66.119a 66.172 66.131 66.141 20 69.501 69.578 69.516 69.532 21 72.955 72.905 72.930 22 76.273 76.352 76.296 76.307 23 79.622a 79.650 79.689 79.654 24 … 83.017 83.045 83.031 26 … 86.454 86.420 86.437 26 89.857 89.737a 89.839 89.848 27 93.164 93.200 93.209 93.191 28 96.528 96.528 29 99.922 99.922 30 103.335 103.335
a Blended, not used in calculation.
Table VII
ν 5 ′ ground state Δ2 F c ″ .
(B 5 c ″ = 0.84842 and D 5 c ″ = 8.40 × 10−7 ) J 2167 cm−1 2434 cm−1 2662 cm−1 3226 cm−1 Av ν 1 − ν 5 1 ν 3 + ν 5 1 − ν 5 1 ν 1 + ν 4 1 − ν 5 1 ν 1 + 2ν 5 1 − ν 5 1 0 1 2 8.48a 8.55a 8.42a 8.48a 3 11.84a 11.92a 11.94a 11.90a 4 15.26 15.373a 15.29 15.345 15.298 5 18.66 18.751a 18.71 … 18.700 6 22.07 22.193a 22.03 … 22.080 7 25.45 25.533a 25.47 25.489 25.470 8 28.85 28.898a 28.82 28.823 28.831 9 32.23 32.292a 32.22 32.227 32.223 10 35.63 35.701a 35.60 35.649 35.628 11 39.00 39.117a 38.99 39.018 39.003 12 42.41 42.46 … 42.415 42.428 13 45.80 … 45.76 … 45.780 14 49.18 49.189 49.18 49.202 49.188 15 52.58 52.63 52.55 52.536 52.574 16 55.96 56.008 55.96 55.976 17 59.33 59.370 59.350 18 62.74 62.727 62.71 62.726 19 66.11 66.092 66.06 66.087 20 69.50 69.546 69.49 69.512 21 72.87 72.871a 72.870 22 76.27 76.291 76.281 23 79.66 79.722a 79.66 24 83.04 83.069 83.054 25 86.40 86.392 86.396 26 89.79 89.832 89.812 27 93.20 28 96.56 96.56 29 99.94 99.94 30 103.34 103.34 31 … … 32 110.07 110.07 33 113.38 113.38 34 116.83 116.83
a Blended, not used. in calculation.
Table VIII
Calculated wave numbers (cm−1 ) and observed differences of the Σ − Σ band.
J ″ ν 0 = 2439.254 cm−1 o − c × 10−3 P o − c R o − c 0 2440.941 −9 1 2437.558 a 42.619 −4 2 35.853 0a 44.288 2 3 34.139 a 45.947 −6 4 32.417 1 47.598 −5 5 2430.685 −21 2449.239 8 6 28.944 − 6 50.872 0 7 27.195 14 52.495 13 8 25.436 6 54.109 10 9 23.669 30a 55.714 −18b 10 2421.893 30b 2457.310 −14b 11 20.108 a 58.896 −28b 12 18.314 33b 60.474 −17 13 16.512 10 62.042 1 14 14.700 −3 63.600 −12 15 2412.880 5 2465.150 −7 16 11.652 −1 66.690 1 17 09.214 −28b 68.221 −5 18 07.368 −20b 69.742 −11 19 05.513 −34b 71.254 −13 20 2403.650 −20 2472.757 −13 21 01.777 −33 74.250 −9 22 2399.897 −43b 75.734 −3 23 98.007 −17 77.209 −1 24 96.109 −17 78.674 −1 25 2394.203 8 2480.129 −9 26 92.288 20 81.575 −4 27 90.364 12 83.012 −1 28 88.432
84.439 −6 29 86.492 85.856 −15 30 2384.543 2487.264 −13 31 82.585 88.662 −21 32 80.620 90.051 −15 33 78.645 91.430 1 34 76.663 92.799 3 35 2374.672 2494.159 6 36 72.672 95.509 3 37 70.665 96.849 4 38 68.649 98.179 −19 39 66.624 99.500 −29 40 2364.592 2500.811 10 41 62.551 02.112 16 42 60.502 03.404 2 43 58.444 04.686 −14 44 56.379 05.957 26 45 2354.305 2507.219 −3 46 52.224 08.471 15 47 50.134 09.713 9 48 48.036 10.946 −2 49 45.929 12.168 −4 50 43.815 13.380 −29
a Overlapped completely.
b Blended lines.
Table IX
Calculated wave numbers (cm−1 ) and observed differences of π − Σ bands.
J ″ P ν 0 = 2944.316 cm−1 o − c × 10−3 o − c ν 0 =3234.770 Q o − c R o − c o − c Q o − c R P o − c 0 2946.004 −5 3236.458 11 1 47.684 −17 38.132 7a 2 2940.916 17a 49.355 −5 3231.370 −6a 39.795 1 3 39.204 0a 51.018 0 29.653 14a 41.448 1a 4 37.484 0 52.674 −17 27.924 0 43.089 24a 5 2935.756 17 2954.321 0 3226.185 −19b 3244.719 b 6 34.020 −8 55.960 10 24.435 −3a 46.339 3 7 32.276 −8 57.590 −5 22.675 −3 47.947 18 8 30.524 11 59.213 −1 20.903 14a 49.545 7a 9 28.764 1 60.827 0 19.121 15b 51.131 0 10 2926.997 −3 2962.433 −2 3217.328 3 3252.706 9 11 25.221 −10 64.031 5 15.525 13 54.270 −28a 12 23.438 −3 65.620 −3 13.711 −3 55.824 −1 13 21.646 2 67.201 −6 11.886 9 57.366 −24a 14 19.847 17 68.774 −2 10.050 −8 58.897 13a 15 2918.040 0 2970.338 7 3208.204 7 3260.416 17a 16 16.226 −2 71.894 4 06.347 25b 61.925 1 17 14.403 −10 73.441 1 04.480 −3 3234.072 1a 63.422 −10 18 12.573 6 74.980 15 02.603 14a 33.990 −19a 64.908 b 19 10.735 4 76.511 6 00.714 5 33.903 −3a 66.383 −11a 20 2908.889 −8 2943.961 12a 2978.033 15 3198.815 15 3233.811 −7 3267.847 −12 21 07.036 −7 79.547 11 96.906 10 33.715 0 69.299 13 22 05.174 7 43.894 10a 81.052 −4 94.987 3 33.614 4 70.741 7 23 03.306 6 82.549 9 93.056 20 33.509 −5 72.170 −21a 24 01.429 −7 43.805 22a 84.037 6 91.116 14 33.399 −19 73.589 33a 25 2899.545 −9 2985.516 11 3189.165 −2 3233.285 −10 3274.996 −7 26 97.654 −8a 2943.730 15a 86.987 5 87.203 2a 33.165 6 76.392 38b 27 95.754 −9 88.450 4 85.231 22a 33.042 −2 77.776 34 28 93.848 1 43.639 13 89.903 4 83.249 22 32.913 40a 79.149 −8 29 91.933 −6 91.348 −7 81.257 37 32.781 51a 80.511 −2 30 2890.012 −7 2943.540 6 2992.785 −6 3179.254 −15 3232.643 29a 3281.861 1 31 88.082 −16 94.212 6 77.241 b 32.501 30a 83.200 −21a 32 86.146 −16 43.434 −10 95.632 −16b 75.217 −2 32.355 13 84.527 −15 33 84.201 −10 97.042 −26b 73.183 −2 32.204 58a 85.843 4a 34 82.250 −3 43.323 −3 98.444 −25b 71.139 4 32.048 47a 87.147 −16 35 2880.290 1 3169.085 7 3231.888 37a 36 78.324 b 2943.205 −4 31.723 13 37 76.349 −13 31.553 b 38 74.368 5b 43.080 −1 31.379 −15 39 72.378 25b 31.201 −3 40 2870.382 −20b 2942.948 0 3231.017 −35b 41 42 42.810 16 43 44 42.664 24a
a Blended lines.
b Overlapped completely.
Table X
Calculated wave numbers (cm−1 ) and observed differences of Σ − π bands.
J ″ P ν 0 = 1928.561 cm−1 o − c o − c × 10−3 P ν 0 =2167.445o − c R o − c o − c Q R o − c o − c Q 0 1 1926.865 −6a 1931.924 −5 2165.748 −40b 2170.800 8 2 25.158 −12 33.591 −4 64.039 a 72.458 10 3 23.442 a 1928.463 8 35.248 −8 62.317 11 74.104 −6 4 21.717 15b 28.398 a 36.895 4 60.582 46b 75.736 −8 5 1919.981 −6b 1928.317 a 1938.533 0 2158.834 4 2177.356 2 6 18.236 a 28.219 35b 40.160 5 57.074 −6 2167.40 28a 78.963 5 7 16.481 −15b 28.105 25 41.777 32a 55.301 −13 66.905 33a 80.556 2 8 14.716 −2 27.974 6 43.385 −11b 53.514 2 66.751 7a 82.137 1 9 12.942 6 27.827 −3 44.982 11b 51.718 −10 66.577 21a 83.705 3 10 1911.158 10 1927.664 −25 1946.569 37a 2149.907 1 2166.384 4 2185.260 −12 11 09.365 10b 27.485 −4 48.147 −9 48.084 −6 66.172 6 86.802 6 12 07.561 7 b 27.289 15 49.714 4 46.248 0 65.940 −2 88.331 −3 13 05.749 −9 27.077 −4 51.271 −2 44.399 −1 65.690 18a 89.847 1 14 03.926 7 26.849 10 52.818 1 42.538 −10 65.420 −2 91.350 8 15 1902.095 −1 1926.605 7 1954.355 −4 2140.665 3 2165.130 −2 2192.840 −2 16 00.253 −1 26.344 6 55.882 −3 38.779 −1 64.822 −4 94.317 −19 17 1898.402 5 26.067 4 57.399 3 36.881 −3 64.494 −6 95.781 −3 18 96.542 −1 25.773 2 58.906 4 34.970 −2 64.147 −19a 97.231 −13 19 94.672 9b 25.464 −3 60.402 3 33.047 −9 63.780 −2 98.668 0 20 1892.793 −2 1925.138 8 1961.888 −9 2131.111 −3 2163.394 4 2200.093 −5 21 90.904 0 24.795 0 63.364 −8 29.163 5 62.989 −11 01.504 −6 22 89.006 a 24.437 9 64.830 −5 27.203 15 63.565 −7 02.902 −4 23 87.099 −16 24.062 9 66.285 a 25.230 −2 62.122 −4 04.286 2 24 85.182 21b 23.670 −28b 67.730 a 23.245 −7 61.659 9 05.658 0 25 1883.256 −6 1923.263 a 1969.165 0 2121.248 0 2161.176 2 2207.016 2 26 81.320 −22 22.839 a 70.589 −12 19.238 20 60.675 23a 08.360 8 27 79.375 a 22.410 a 72.004 −12 17.216 12 60.154 −6 09.692 −4 28 77.421 −8 21.953 50b 73.407 −11 15.182 −14 59.614 −36a 11.010 8 29 75.458 6b 21.481 26 74.801 −8 13.135 −7 59.055 3 12.315 13 30 1873.485 −11 1920.981 11 1976.184 1 2111.077 1 2158.476 22 2213.606 a 31 71.503 −45b 20.475 −13 77.556 −7 09.006 −18 57.878 −50b 14.884 4 32 19.954 21b 78.918 −25 06.923 −15 57.261 7 16.149 −41b 33 19.416 4 80.270 a 04.828 −10 56.624 4 17.400 −12 34 18.861 −49b 81.611 −12 02.721 7 55.969 1 18.638 20 35 1918.291 a 2100.602 −4 2155.294 −6a 2219.866 2 36 17.704 a 54.599 29a 37 17.101 a 53.886 22b 38 16.481 −15b
a Overlapped completely.
b Blended lines.
Table XI
l -type doubling constants, ν 4 1 .
ν 3 − v 4 1 ;q ″ = 3.24 × 10−3 v 3 + v 4 1 − v 4 1 ;q ″ = 3.37, q ′ = 3.30 × 10−3 ν 3 + v 4 1 ;q ′ = 3.216 × 10−3
Table XII
l -type doubling constants, v 5 1 .
ν 1 − v 5 1 ;q ″ = 3.26 × 10−3 ν 3 + v 5 1 − v 5 1 ;q ″ = 3.20, q ′ = 3.10 × 10−3 ν 1 + v 4 1 − v 5 1 ;q ″ =3.34, q ′ = 3.34 × 10−3 ν 1 + 2v 5 1 − v 5 1 ;q ″ =3.13 × 10−3 ν 1 − v 5 1 ;q ′ =3.14 × 10−3 ν 3 + v 4 1 + v 5 1 − v 5 1 ;q ″ =2.9, q ′ = 0.4 × 10−3