Study on IR Spectral Parameters of NO by <i>Ab Initio</i> Method

Quanshun Yang; Tao Jiang; Hui Li; Tiesuo Gao

doi:10.3788/AOS202141.0230001

Acta Optica Sinica, Volume. 41, Issue 2, 0230001(2021)

Study on IR Spectral Parameters of NO by Ab Initio Method

Quanshun Yang^1,2, Tao Jiang^1、*, Hui Li³, and Tiesuo Gao¹

¹Computation Aerodynamics Institute of China Aerodynamics Research and Development Center, Mianyang, Sichuan 621000, China

²Hypervelocity Aerodynamics Institute of China Aerodynamics Research and Development Center, Mianyang, Sichuan 621000, China

³Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA

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Figures & Tables(6)

Fig. 1. Potential energy curve of NO at ground state and split states

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Fig. 3. 0-1 band line strength of NO at X²Π_1/2 and X²Π_3/2 states. (a)(b) 300 K; (c)(d) 3000 K; (e)(f) 8000 K

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Fig. 4. Absorption coefficient of NO at X²Π_1/2state. (a) 296 K; (b) 2000 K

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Table 1. Spectroscopic constant of NO at ground state X²Π and split states X²Π_1/2 and X²Π_3/2

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Table 1. Spectroscopic constant of NO at ground state X²Π and split states X²Π_1/2 and X²Π_3/2

State		T_e /cm^-1	R_e /nm	ω_e /cm^-1	ω_eχ_e /cm^-1	B_e /cm^-1	D_e /eV
X²Π	Present	0	0.11509	1904.78	13.947	1.7058	6.39
	Ref.[10]	0	0.11508	1904.03	13.970	1.7037
X²Π_1/2	Present	0	0.11500	1889.99	13.991	1.7060	6.61
	Ref.[10]		0.11508	1904.03	13.970	1.7046
X²Π_3/2	Present	120.2	0.11500	1889.84	13.999	1.7060	6.60
	Ref.[10]	121.1	0.11508	1903.68	13.970	1.7043

Table 2. Computational Einstein coefficient of 1-0 band rotational transition at X²Π_1/2 state & Einstein coefficient in HITRAN database

View table

Table 2. Computational Einstein coefficient of 1-0 band rotational transition at X²Π_1/2 state & Einstein coefficient in HITRAN database

Rotationaltransition	P branch			Rotationaltransition	R branch
Rotationaltransition	Computational	HITRAN		Rotationaltransition	Computational	HITRAN
3/2→1/2	5.84806		6.082	3/2→1/2	3.59004	4.123
3/2→5/2	6.2014		6.452	5/2→3/2	4.58422	4.974
5/2→7/2	6.19222		6.443	7/2→5/2	5.04166	5.360
7/2→9/2	6.12783		6.374	9/2→7/2	5.3088	5.587
9/2→11/2	6.0562		6.299	11/2→9/2	5.48854	5.744
11/2→13/2	5.98711		6.227	13/2→11/2	5.6214	5.861
13/2→15/2	5.92231		6.159	15/2→13/2	5.72634	5.958
15/2→17/2	5.86162		6.098	17/2→15/2	5.81333	6.038
17/2→19/2	5.80445		6.038	19/2→17/2	5.8881	6.106
19/2→21/2	5.75019		5.979	21/2→19/2	5.95418	6.167
21/2→23/2	5.69831		5.924	23/2→21/2	6.01383	6.223
23/2→25/2	5.64839		5.872	25/2→23/2	6.06857	6.274
25/2→27/2	5.60007		5.819	27/2→25/2	6.11947	6.322
27/2→29/2	5.55309		5.77	29/2→27/2	6.16729	6.366
29/2→31/2	5.50722		5.72	31/2→29/2	6.21259	6.407
31/2→33/2	5.46229		5.672	33/2→31/2	6.25579	6.450
33/2→35/2	5.41815		5.624	35/2→33/2	6.29721	6.488
35/2→37/2	5.37469		5.578	37/2→35/2	6.3371	6.525
37/2→39/2	5.3318		5.531	39/2→37/2	6.37565	6.560
39/2→41/2	5.28941		5.483	41/2→39/2	6.41302	6.594
41/2→43/2	5.24746		5.439	43/2→41/2	6.44933	6.628
43/2→45/2	5.20589		5.394	45/2→43/2	6.48469	6.660
45/2→47/2	5.16464		5.347	47/2→45/2	6.51918	6.690
47/2→49/2	5.12369		5.301	49/2→47/2	6.55286	6.720
49/2→51/2	5.08301		5.256	51/2→49/2	6.58579	6.749
51/2→53/2	5.04255		5.211	53/2→51/2	6.61802	6.777
53/2→55/2	5.00231		5.165	55/2→53/2	6.64959	6.805
55/2→57/2	4.96226		5.12	57/2→55/2	6.68052	6.831
57/2→59/2	4.92238		5.077	59/2→57/2	6.71086	6.857
59/2→61/2	4.88266		5.033	61/2→59/2	6.74061	6.881
61/2→63/2	4.84309		4.988	63/2→61/2	6.76981	6.906
63/2→65/2	4.80366		4.944	65/2→63/2	6.79846	6.929
65/2→67/2	4.76436		4.897	67/2→65/2	6.82659	6.953
67/2→69/2	4.72517		4.854	69/2→67/2	6.85419	6.974
69/2→71/2	4.6861		4.809	71/2→69/2	6.8813	6.995
71/2→73/2	4.64714		4.765	73/2→71/2	6.9079	7.015
73/2→75/2	4.60829		4.719	75/2→73/2	6.93401	7.035
75/2→77/2	4.56954		4.676	77/2→75/2	6.95963	7.053
77/2→79/2	4.53088		4.632	79/2→77/2	6.98477	7.073
79/2→81/2	4.49233		4.586	81/2→79/2	7.00943	7.091
81/2→83/2	4.45387		4.543	83/2→81/2	7.03362	7.108
83/2→85/2	4.4155		4.498	85/2→83/2	7.05734	7.127
85/2→87/2	4.37723		4.453	87/2→85/2	7.08058	7.141
87/2→89/2	4.33905		4.408	89/2→87/2	7.10335	7.155
89/2→91/2	4.30097		4.365	91/2→89/2	7.12565	7.170
91/2→93/2	4.26298		4.321	93/2→91/2	7.14748	7.184
93/2→95/2	4.22508			95/2→93/2	7.16884
95/2→97/2	4.18727			97/2→95/2	7.18974
97/2→99/2	4.14956			99/2→97/2	7.21015
99/2→101/2	4.11195			101/2→99/2	7.23010
101/2→103/2	4.07444			103/2→101/2	7.24957
103/2→105/2	4.03702			105/2→103/2	7.23269
105/2→107/2	4.03835			107/2→105/2	7.25206

Table 3. Computational Einstein coefficient of 1-0 band rotational transition at X² $View table Table 3. Computational Einstein coefficient of 1-0 band rotational transition at X 2 Rotational transition P branch Rotational transition R branch Computational HITRAN Computational HITRAN 3/2→5/2 5.84833 4.835 5/2→3/2 3.96645 3.317 5/2→7/2 6.20168 5.720 7/2→5/2 4.78659 4.467 7/2→9/2 6.19250 5.969 9/2→7/2 5.15711 5.030 9/2→11/2 6.12810 6.040 11/2→9/2 5.37763 5.363 11/2→13/2 6.05647 6.047 13/2→11/2 5.52985 5.588 13/2→15/2 5.98737 6.025 15/2→13/2 5.64521 5.750 15/2→17/2 5.92257 5.991 17/2→15/2 5.73837 5.871 17/2→19/2 5.86187 5.951 19/2→17/2 5.81708 5.977 19/2→21/2 5.80470 5.907 21/2→19/2 5.88584 6.060 21/2→23/2 5.75044 5.862 23/2→21/2 5.94742 6.134 23/2→25/2 5.69855 5.817 25/2→23/2 6.00364 6.201 25/2→27/2 5.64863 5.771 27/2→25/2 6.05572 6.261 27/2→29/2 5.60031 5.725 29/2→27/2 6.10453 6.315 29/2→31/2 5.55332 5.679 31/2→29/2 6.15069 6.366 31/2→33/2 5.50745 5.634 33/2→31/2 6.19466 6.411 33/2→35/2 5.46252 5.587 35/2→33/2 6.23679 6.457 35/2→37/2 5.41838 5.541 37/2→35/2 6.27735 6.497 37/2→39/2 5.37491 5.495 39/2→37/2 6.31654 6.536 39/2→41/2 5.33202 5.452 41/2→39/2 6.35454 6.574 41/2→43/2 5.28963 5.405 43/2→41/2 6.39146 6.608 43/2→45/2 5.24767 5.36 45/2→43/2 6.42743 6.645 45/2→47/2 5.20609 5.315 47/2→45/2 6.46252 6.678 47/2→49/2 5.16485 5.269 49/2→47/2 6.49680 6.711 49/2→51/2 5.12390 5.226 51/2→49/2 6.53034 6.742 51/2→53/2 5.08321 5.179 53/2→51/2 6.56319 6.772 53/2→55/2 5.04275 5.135 55/2→53/2 6.59537 6.800 55/2→57/2 5.00250 5.091 57/2→55/2 6.62693 6.827 57/2→59/2 4.96245 5.045 59/2→57/2 6.65790 6.854 59/2→61/2 4.92257 5.002 61/2→59/2 6.68830 6.881 61/2→63/2 4.88285 4.958 63/2→61/2 6.71814 6.904 63/2→65/2 4.84328 4.911 65/2→63/2 6.74746 6.931 65/2→67/2 4.80384 4.866 67/2→65/2 6.77625 6.954 67/2→69/2 4.76453 4.82 69/2→67/2 6.80453 6.976 69/2→71/2 4.72534 4.78 71/2→69/2 6.83232 6.997 71/2→73/2 4.68627 4.73 73/2→71/2 6.85961 7.019 73/2→75/2 4.64731 4.69 75/2→73/2 6.88643 7.037 75/2→77/2 4.60845 4.64 77/2→75/2 6.91276 7.059 77/2→79/2 4.56970 4.6 79/2→77/2 6.93863 7.079 79/2→81/2 4.53104 4.552 81/2→79/2 6.96402 7.096 81/2→83/2 4.49249 4.508 83/2→81/2 6.98895 7.113 83/2→85/2 4.45402 4.466 85/2→83/2 7.01342 7.130 85/2→87/2 4.41566 4.42 87/2→85/2 7.03742 7.147 87/2→89/2 4.37738 4.375 89/2→87/2 7.06097 7.162 89/2→91/2 4.33920 4.333 91/2→89/2 7.08405 7.176 91/2→93/2 4.30111 4.287 93/2→91/2 7.10667 7.189 93/2→95/2 4.26312 95/2→93/2 7.12883 95/2→97/2 4.22522 97/2→95/2 7.15053 97/2→99/2 4.18741 99/2→97/2 7.17177 99/2→101/2 4.14970 101/2→99/2 7.19254 101/2→103/2 4.11209 103/2→101/2 7.21285 103/2→105/2 4.07457 105/2→103/2 7.23269 105/2→107/2 4.03715 107/2→105/2 7.25206Tools Get Citation Copy Citation Text Quanshun Yang, Tao Jiang, Hui Li, Tiesuo Gao. Study on IR Spectral Parameters of NO by Ab Initio Method[J]. Acta Optica Sinica, 2021, 41(2): 0230001 Download Citation EndNote(RIS) BibTex Plain Text Share Set citation alerts for article Save article for my favoritesSet citation alerts for the article Cancel ConfirmPaper Information Category: Spectroscopy Received: Jun. 18, 2020 Accepted: Aug. 12, 2020 Published Online: Feb. 27, 2021 The Author Email: Jiang Tao (fengqiaoren999@163.com) DOI: 10.3788/AOS202141.0230001Topics laser devices and laser physics Lasers and Laser Optics Laser physics laser manufacturing Instrumentation, Measurement and MetrologyAbout CLP About Us Privacy Policy Products Service Journals Articles Conferences News For Advertisers Quick Link Chinese Laser Press CLP online library SIOM SPIE Cambridge University Press Optica Publishing Group OE SHOW COS Share CLP © Copyright 2018-2021 | Chinese Laser Press. All Rights Reserved 沪ICP备15018463号-20 document.write(unescape("%3Cspan id='cnzz_stat_icon_1280142344'%3E%3C/span%3E%3Cscript src='https://v1.cnzz.com/z_stat.php%3Fid%3D1280142344%26show%3Dpic' type='text/javascript'%3E%3C/script%3E"));$

Table 1. Spectroscopic constant of NO at ground state X2Π and split states X2Π1/2 and X2Π3/2

Table 1. Spectroscopic constant of NO at ground state X2Π and split states X2Π1/2 and X2Π3/2

Table 2. Computational Einstein coefficient of 1-0 band rotational transition at X2Π1/2 state & Einstein coefficient in HITRAN database

Table 2. Computational Einstein coefficient of 1-0 band rotational transition at X2Π1/2 state & Einstein coefficient in HITRAN database

Table 1. Spectroscopic constant of NO at ground state X²Π and split states X²Π_1/2 and X²Π_3/2

Table 1. Spectroscopic constant of NO at ground state X²Π and split states X²Π_1/2 and X²Π_3/2

Table 2. Computational Einstein coefficient of 1-0 band rotational transition at X²Π_1/2 state & Einstein coefficient in HITRAN database

Table 2. Computational Einstein coefficient of 1-0 band rotational transition at X²Π_1/2 state & Einstein coefficient in HITRAN database