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www.elsevier.com/locate/jms
Institute of Applied Physics, Russian Academy of Science, Uljanov Street 46, Nizhnii Novgorod 603950, Russia
b
Department of Physics and Astronomy, University College London, London WC1E 6BT, UK
c
Department of Chemistry, University of Waterloo, Waterloo, ON, Canada N2L 3G1
d
Department of Chemistry, University of Arizona, Tucson, AZ 85721, USA
Received 15 July 2006; in revised form 7 September 2006
Available online 15 September 2006
Abstract
An emission spectrum of hot D2O (1500 C) has been analyzed in the 20774323 cm1 region. A considerable number of new vibration-rotation energy levels have been determined and two new vibrational levels identied. The new (0 4 1) and (0 2 2) vibrational levels
have estimated band origins of 7343.93 0.01 and 7826.38 0.02 cm1, respectively.
2006 Elsevier Inc. All rights reserved.
Keywords: Water vapor; Line assignments; BornOppenheimer approximation
1. Introduction
The development of a complete theoretical model for the
rotation-vibration spectrum of water [1] is an important
task because of numerous applications. One of the most
dicult aspects to study is the eect of the BornOppenheimer approximation on the energy levels [14]. Information
on deuterated water, D2O is important for characterizing
this eect.
There have been a number of previous studies of the
high resolution rotation-vibration spectrum of D2O [5
14]. These studies have all been performed in absorption
using room temperature samples. Until very recently [15
17] there were no reported spectra of hot D2O. It is hard
to characterize excited bending states or states of high rotational excitation, particularly those with high Ka, without
studies of hot D2O. Such states are of particular importance for characterizing the bending region of the potential
energy surface which is theoretically the hardest to treat
[1,18].
*
0022-2852/$ - see front matter 2006 Elsevier Inc. All rights reserved.
doi:10.1016/j.jms.2006.09.007
0.2
0.1
113
0
2700
2701
2702
2703
2704
2705
Frequency (wavenumbers)
Fig. 1. Section of the D2O emission spectrum. Lines identied by the dots
are listed in Table 1 where assignments are given if available.
114
Table 1
Line assignments for the spectral region 27002705 cm1 given in Fig. 1
Wavenumber (cm1)
Assignment
K 0a
K 0c
00
K 00a
K 00c
10
26
14
9
8
22
11
4
5
2
8
12
10
14
2
7
18
9
9
12
8
9
2
13
2
14
11
18
6
14
20
18
24
3
3
11
4
21
3
6
6
6
6
13
9
6
12
5
17
7
5
2
7
1
10
12
0
3
10
4
1
1
2
5
10
9
5
1
4
11
2
2
4
1
1
1
12
2
8
5
13
0
14
4
9
11
2
3
10
1
12
3
1
5
3
3
8
5
1
12
0
11
2
2
2
2
9
17
3
9
5
13
8
4
4
0
4
3
1
10
2
4
8
7
8
8
7
9
1
1
0
7
7
6
6
1
16
10
13
1
0
1
3
9
1
6
1
4
3
5
5
6
1
5
6
6
4
1
5
10
26
14
9
8
22
12
5
6
2
8
12
10
14
1
7
18
10
9
12
7
9
3
13
3
14
11
18
7
14
21
18
24
3
4
11
5
21
4
7
6
7
6
13
9
6
12
6
17
6
6
3
7
3
10
12
2
2
10
1
1
1
2
4
10
9
5
0
4
11
1
2
3
2
1
1
12
2
8
5
13
0
14
3
9
11
2
3
10
1
12
3
1
5
4
2
8
4
1
12
0
11
1
2
2
1
8
16
2
8
6
12
11
5
5
1
5
2
2
9
1
3
7
10
7
9
6
8
2
2
1
6
6
5
7
0
19
9
14
2
1
2
4
10
2
7
2
3
4
6
6
5
0
6
7
5
5
2
6
001000
001000
011010
001000
100000
011010
110010
041040
011010
101100
200100
021020
002001
002001
100000
110010
011010
100000
021020
120020
200100
001000
002001
011010
002001
031030
100000
001000
011010
001000
100000
021020
001000
101100
031030
021020
021020
001000
031030
011010
110010
050030
100000
031030
200100
031030
011010
021020
011010
200100
011010
002001
100000
t
c
c
t
t
c
t
c
t
t
t
c
c
c
t
HDO
c
t
t
c
t
t
t
c
c
c
HDO
c
t
n
t
c
t
t
t
c
t
t
t
t
HDO
H2O
t
c
t
t
c
t
c
t
t
c
t
14
1
10
17
9
7
1
10
9
8
7
0
1
8
1
14
2
10
17
9
4
1
10
9
7
10
1
0
9
2
030010
012011
021020
021020
121021
t
t
c
c
c
5
17
13
1
13
4
5
4
10
6
17
14
1
13
1
6
5
13
021020
001000
100000
t
c
t
J
2700.0225
2700.0686
2700.1088
2700.1370
2700.2112
2700.3233
2700.5760
2700.7799
2700.8491
2700.9108
2700.9492
2701.0076
2701.1211
2701.3139
2701.4338
2701.5275
2701.6479
2701.6989
2701.7292
2701.7627
2701.8039
2701.9143
2702.0977
2702.2308
2702.3183
2702.3630
2702.4358
2702.5180
2702.5884
2702.6637
2702.9006
2703.0281
2703.1198
2703.2324
2703.2781
2703.3043
2703.4313
2703.5021
2703.5639
2703.6073
2703.6946
2703.8921
2703.9336
2703.9574
2704.0698
2704.1111
Comment
115
Table 1 (continued)
Wavenumber (cm1)
Assignment
2704.1561
2704.2669
2704.4063
2704.4945
2704.5908
2704.6895
2704.8505
2704.8983
2704.9902
Comment
J0
K 0a
K 0c
J00
K 00a
K 00c
1
10
12
9
7
9
1
2
8
0
2
1
0
9
5
9
6
9
1
10
12
8
7
8
1
2
8
1
2
0
1
8
4
8
5
8
101100
011010
031030
200100
002001
200100
t
t
c
t
t
t
5
6
5
5
5
2
5
1
1
5
1
4
5
6
5
5
5
2
5
3
0
4
0
3
022021
012011
110010
011010
c
t
HDO
t
012011
Assignments labelled t are trivial and c are new assignments conrmed by combination dierences; the line labelled n is not conrmed. Note the
multiple assignments to a single spectral feature.
Table 2
Summary of new energy levels
Vibration
level
Band
origin
Number of
new levels
Highest J
Previous
This work
(0 0 0)
(0 1 0)
(0 2 0)
(0 3 0)
(0 4 0)
(1 0 0)
(0 0 1)
(1 1 0)
(0 1 1)
(1 2 0)
(0 2 1)
(2 0 0)
(1 0 1)
(0 0 2)
(1 3 0)
(0 3 1)
(2 1 0)
(1 1 1)
(0 1 2)
(0 4 1)
(1 2 1)
(0 2 2)
(2 0 1)
(0 0 3)
0.000
1178.379
2336.839
3474.319
4589.30a
2671.645
2787.718
3841.42a
3956.013
4990.827
5105.385
5291.723
5373.903
5529.438
6119.030a
6235.082
6452.980
6533.236
6686.993
7343.93a
7672.933
7826.38a
7852.928
7899.82a
2
91
226
342
63
144
184
417
499
135
302
54
123
332
36
160
4
48
128
184
75
127
27
66
30
30
30
25
25
28
30
15
19
12
18
14
20
16
14
16
14
17
16
11
14
12
30
30
30
30
25
30
30
27
30
26
30
19
28
29
15
25
14
26
25
20
17
19
17
19
are esti-
116
Table 3
Energy levels for (0 4 1) and (0 2 2) vibrational states
J
(0 4 1)
2
2
2
2
3
3
3
3
3
3
3
4
4
4
4
4
4
4
4
5
5
5
5
5
5
5
5
5
5
6
6
6
6
6
6
6
6
6
6
6
6
7
7
7
7
7
7
7
7
7
7
7
8
8
8
8
8
8
8
Ka
Kc
0
1
2
2
0
1
1
2
2
3
3
0
1
1
2
2
3
4
4
0
1
1
2
2
3
3
4
5
5
0
1
1
2
2
3
3
4
4
5
6
6
0
1
2
2
3
3
4
4
5
6
6
0
1
2
2
3
3
4
2
2
1
0
3
3
2
2
1
1
0
4
4
3
3
2
2
1
0
5
5
4
4
3
3
2
1
1
0
6
6
5
5
4
4
3
3
2
2
1
0
7
6
6
5
5
4
4
3
2
2
1
8
8
7
6
6
5
5
Table 3 (continued)
Wavenumber
oc
7379.6848
7390.8744
7440.0142
7440.4364
7414.2503
7422.4852
7439.8789
7476.3040
7478.3359
7549.3762
7549.4171
7458.7217
7464.1873
7492.9173
7524.3478
7530.0328
7599.0118
7696.6003
7696.6003
7512.3888
7515.7664
7558.0942
7583.7956
7595.8621
7660.9872
7661.9049
7757.8538
7879.2940
7879.2940
7574.9575
7577.0103
7634.5452
7654.3436
7675.7113
7735.2276
7737.7805
7831.4564
7831.5743
7953.0546
8094.7930
8094.7930
7646.3990
7721.2813
7735.6843
7768.9914
7821.6282
7827.4193
7917.4784
7917.9256
8039.1964
8180.7979
8180.9059
7726.7831
7727.2205
7827.7207
7874.9351
7920.0395
7931.2811
8015.9232
0.02
0.01
0.00
0.00
0.01
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.01
0.00
0.02
0.00
0.01
0.02
0.02
0.00
0.00
0.00
0.01
0.01
0.01
0.01
0.01
0.02
0.02
0.00
0.01
0.00
0.01
0.01
0.01
0.01
0.02
0.01
0.03
0.02
0.02
0.00
0.01
0.02
0.02
0.02
0.02
0.00
0.02
0.01
0.01
0.02
0.01
0.01
0.04
0.02
0.03
0.04
0.03
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
dc
dc
c
c
c
c
c
c
c
dc
dc
c
c
c
c
c
c
c
c
c
c
dc
dc
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
Ka
Kc
Wavenumber
oc
8
8
8
8
8
8
8
9
9
9
9
9
9
9
9
9
9
9
9
9
9
9
10
10
10
10
10
10
10
10
10
10
10
10
10
10
10
11
11
11
11
11
11
11
11
11
11
12
12
12
12
12
12
12
12
13
13
13
13
13
13
13
13
13
13
4
5
5
6
6
8
8
0
1
1
2
2
3
3
4
5
6
7
8
8
9
9
0
1
1
2
2
3
3
4
5
5
6
7
7
8
8
0
1
1
2
2
3
5
5
6
7
0
1
1
2
2
3
4
7
0
1
1
2
2
3
4
5
6
6
4
4
3
3
2
1
0
9
9
8
8
7
7
6
6
4
3
3
2
1
1
0
10
10
9
9
8
8
7
7
6
5
4
4
3
3
2
11
11
10
10
9
8
7
6
5
4
12
12
11
11
10
9
8
5
13
13
12
12
11
11
9
9
8
7
8017.1201
8137.6871
8137.7521
8280.1503
8279.1633
8614.1894
8614.1894
7816.1787
7816.4197
7922.2924
7933.7102
7992.5903
8030.4909
8049.4462
8126.6557
8248.8168
8389.8128
8550.5522
8725.5642
8725.5642
8912.6422
8912.6422
7914.6085
7914.7705
8035.7962
8038.6403
8120.9162
8153.7853
8181.5212
8249.5047
8371.8691
8372.4470
8512.8974
8673.8982
8673.8982
8849.1220
8849.1220
8022.1691
8022.2457
8157.9891
8159.7302
8258.8693
8326.8035
8507.4977
8508.8257
8648.4448
8809.4326
8138.7803
8138.8431
8288.9546
8289.9903
8405.6708
8484.2539
8561.8320
8957.1854
8264.5126
8264.5452
8428.8606
8429.4756
8560.8118
8567.6369
8728.6381
8815.0791
8958.0613
8956.3201
0.03
0.02
0.01
0.04
0.01
0.02
0.02
0.02
0.01
0.03
0.02
0.03
0.00
0.04
0.03
0.03
0.02
0.04
0.03
0.03
0.07
0.07
0.00
0.04
0.03
0.04
0.03
0.03
0.03
0.02
0.01
0.02
0.03
0.01
0.01
0.01
0.01
0.03
0.04
0.05
0.04
0.05
0.05
0.04
0.03
0.01
0.01
0.04
0.05
0.05
0.09
0.05
0.06
0.08
0.09
0.06
0.05
0.07
0.06
0.07
0.06
0.05
0.04
0.04
0.10
c
c
c
dc
dc
c
c
c
c
c
c
c
c
c
c
d
d
d
d
c
c
c
c
c
c
c
c
c
c
dc
dc
dc
dc
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
117
Table 3 (continued)
Ka
Kc
Wavenumber
oc
13
14
14
14
14
14
14
14
14
14
14
14
15
15
15
15
15
15
15
15
15
15
15
15
16
16
16
16
16
16
16
16
16
16
16
17
17
17
17
17
17
17
17
17
18
18
18
18
18
18
18
18
18
18
19
19
19
20
20
20
7
0
1
1
2
2
3
3
4
4
5
6
0
1
1
2
2
3
3
4
4
5
6
7
0
1
1
2
2
3
3
4
4
5
6
0
1
1
2
3
3
4
5
5
0
1
1
2
2
3
3
4
5
6
0
1
2
1
1
2
7
14
14
13
13
12
12
11
11
10
10
9
15
15
14
14
13
13
12
12
11
11
10
8
16
16
15
15
14
14
13
13
12
12
11
17
17
16
16
15
14
13
13
12
18
18
17
17
16
16
15
14
14
13
19
19
17
20
19
19
9116.7703
8399.3200
8399.1951
8577.7422
8578.2878
8725.1727
8729.1435
8831.2707
8857.9798
8910.1703
8986.1953
9130.0208
8543.2017
8543.1576
8735.7454
8735.6889
8896.5346
8899.1052
9017.5094
9039.1380
9104.8492
9172.9490
9313.9229
9472.8693
8696.1575
8696.1575
8902.8205
8902.7866
9077.0080
9078.4824
9215.6925
9228.6304
9310.9057
9366.2807
9509.6071
8858.2261
8858.2261
9079.0472
9078.9587
9266.9814
9419.5329
9532.1282
9571.6282
9626.3482
9029.5173
9029.4448
9264.4504
9264.3006
9464.1529
9464.4490
9631.4719
9755.9193
9787.7960
9935.6683
9210.6389
9210.2656
9670.3323
9396.1950
9663.7170
9662.8404
0.02
0.08
0.05
0.05
0.07
0.08
0.07
0.07
0.06
0.06
0.06
0.06
0.08
0.05
0.08
0.07
0.08
0.08
0.07
0.07
0.09
0.07
0.07
0.06
0.08
0.08
0.09
0.09
0.09
0.10
0.08
0.08
0.09
0.09
0.04
0.06
0.10
0.10
0.10
0.11
0.11
0.08
0.06
0.08
0.11
0.11
0.11
0.12
0.11
0.09
0.10
0.11
0.11
0.09
0.09
0.10
0.11
0.10
0.11
0.14
c
c
c
c
c
c
c
(0 2 2)
2
2
3
1
2
0
1
0
3
7876.9721
7905.0835
7895.7567
0.06
0.07
0.06
c
c
c
c
c
c
c
c
c
c
c
c
c
c
dc
dc
c
c
c
c
c
c
dc
dc
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
Ka
Kc
Wavenumber
3
3
3
4
4
4
4
4
4
4
5
5
5
5
5
5
6
6
6
6
6
6
6
6
6
6
6
6
7
7
7
7
7
7
7
7
7
7
8
8
8
8
8
8
8
8
8
9
9
9
9
9
9
9
9
9
10
10
10
10
10
10
10
10
1
1
3
0
1
2
3
3
4
4
1
2
3
4
5
5
0
1
1
2
2
3
4
4
5
5
6
6
0
1
1
2
2
3
6
6
7
7
0
1
1
2
2
3
3
8
8
0
1
2
2
3
4
6
9
9
0
1
1
2
3
3
4
4
3
2
1
4
3
2
2
1
1
0
5
4
3
2
1
0
6
6
5
5
4
3
3
2
2
1
1
0
7
7
6
6
5
5
2
1
1
0
8
8
7
7
6
6
5
1
0
9
8
8
7
6
5
4
1
0
10
10
9
8
8
7
7
6
7900.4255
7916.6404
7992.9631
7939.3641
7968.7385
7994.8601
8041.8819
8042.2716
8113.9959
8113.9959
7993.4743
8046.9152
8103.0317
8175.3340
8264.2721
8264.2721
8053.7991
8054.4393
8106.6978
8116.4683
8139.9083
8180.8838
8249.2292
8249.4488
8338.3814
8338.3814
8444.5738
8444.5738
8124.7706
8124.8409
8190.6203
8196.4226
8231.7864
8263.3150
8532.5654
8532.5654
8653.1857
8653.1857
8204.6083
8204.6376
8284.2274
8286.4075
8335.1183
8359.2873
8377.2556
8888.7657
8888.7657
8293.0049
8382.5132
8386.1664
8451.1834
8495.1857
8551.0612
8744.0229
9149.5871
9149.5871
8391.3414
8391.2743
8493.1355
8573.5600
8584.8712
8626.2918
8668.8078
8679.3359
oc
0.07
c
0.07
c
0.07
c
0.06
c
0.06
c
0.06
c
0.08
0.07
0.05
dc
0.05
dc
0.07
c
0.07
c
0.09
c
0.05
c
0.07
dc
0.07
dc
0.06
c
0.06
c
0.06
c
0.06
c
0.06
c
0.06
c
0.06
0.05
c
0.06
dc
0.06
dc
0.06
d
0.06
d
0.06
c
0.07
c
0.07
0.07
c
0.07
c
0.03
c
0.05
dc
0.05
dc
0.05
dc
0.05
dc
0.05
c
0.06
0.07
c
0.07
c
0.08
c
0.06
c
0.06
0.10
dc
0.10
dc
0.07
c
0.06
c
0.09
c
0.10
c
0.05
c
0.09
0.09
c
0.01
dc
0.01
dc
0.08
c
0.06
c
0.07
c
0.05
c
0.06
c
0.07
c
0.06
c
0.07
c
(continued on next page)
118
Table 3 (continued)
J
Ka
Kc
Wavenumber
oc
11
11
11
11
11
11
11
11
12
12
12
12
12
12
12
12
13
13
13
13
13
13
13
13
14
14
14
14
14
14
14
15
15
15
15
15
15
15
16
16
16
16
16
16
16
16
16
17
17
17
17
17
18
18
18
18
19
19
19
19
0
1
1
2
3
3
4
4
0
1
1
2
2
3
3
4
0
1
1
2
2
3
3
4
0
1
1
2
3
3
4
0
1
1
2
2
3
3
0
1
1
2
2
3
3
4
5
0
1
1
2
3
0
1
1
2
0
1
1
2
11
11
10
9
9
8
8
7
12
12
11
11
10
10
9
8
13
13
12
12
11
11
10
9
14
14
13
12
12
11
10
15
15
14
14
13
13
12
16
16
15
15
14
14
13
12
11
17
17
16
16
15
18
18
17
17
19
19
18
18
8498.7703
8498.7834
8612.1114
8705.3107
8713.4305
8769.1263
8803.6117
8821.9717
8615.5785
8614.7305
8742.4240
8739.4800
8845.6824
8852.4818
8922.4288
8978.4359
8740.9789
8740.9789
8878.6719
8878.6535
8994.6373
9004.4795
9085.1024
9147.7975
8875.8729
8875.8729
9025.0597
9152.3403
9150.8872
9256.0232
9328.7729
9019.8793
9019.8793
9179.5578
9179.5578
9318.9400
9318.1439
9435.0706
9172.9920
9172.9920
9343.9773
9343.9773
9494.8689
9493.5805
9621.9847
9721.3519
9795.0754
9335.2009
9335.2009
9517.4722
9517.4722
9677.9583
9506.4856
9506.4856
9700.0518
9700.0518
9686.9501
9686.9501
9891.7281
9891.7281
0.07
0.08
0.08
0.07
0.07
0.05
0.07
0.07
0.06
0.06
0.06
0.06
0.07
0.07
0.06
0.07
0.06
0.06
0.03
0.04
0.06
0.08
0.07
0.06
0.07
0.07
0.06
0.07
0.05
0.07
0.07
0.06
0.06
0.03
0.03
0.07
0.10
0.07
0.07
0.07
0.04
0.04
0.07
0.05
0.03
0.07
0.08
0.07
0.07
0.05
0.05
0.03
0.07
0.07
0.06
0.06
0.08
0.08
0.05
0.05
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
c
dc
dc
c
c
c
c
c
c
dc
dc
c
c
c
c
c
dc
dc
dc
dc
c
c
c
dc
dc
dc
dc
c
c
c
c
dc
dc
dc
dc
c
dc
dc
dc
dc
dc
dc
dc
dc
119
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