issn 0 0 6 5 - 3 7 1 3
I N S T I T U T D ' A E R O N O M I E S P A T I A L E DE B E L G I Q U E
3 - Avenue Circulaire B • 1180 B R U X E L L E S
A E R O N O M I C A ACTA
A - N ° 3 1 8 - 1 9 8 7
ROTATIONAL STRUCTURE AND ABSORPTION CROSS SECTIONS FROM 300 K TO 190 K OF THE SCHUMANN-RUNGE BANDS
by
* * *
M . NICOLET , S . CIESLIK and R . KENNES Institut d1 Agronomie Spatiale de Belgique
* Also The Communications and Space Sciences Laboratory, Penn State University, University Park, PA 1fifl02
Now at the Commission of the European Communities, Ispra Establishment, Italy Chemistry Division, Air Pollution Sector
B E L G I S C H I N S T I T U U T V O O R R U I M T E - A E R O N O M I E
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SAMENVATTING
De werkzame absorptiedoorsneden van zuurstofmole- culen, berekend voor temperaturen tussen 300 K and 190 K, worden voorgesteld onder de vorm van tabellen en figuren
in functie van het golfgetal in het spectraal gebied gaande van 49000 cm 1 tot 57000 cm 1 . Het overeenstemmende
3 - 3 -
spectrum van het Schumann-Runge systeem B I - X E van u —1S C>2 wordt voorgesteld in 32 intervallen van 250 cm voor het geheel van r o t a t i e l i j n e n die het gebied van de banden
(0 - 0 ) tot ( 1 9 - 0 ) beslaan. De berekende werkzame absorptie doorsneden werden voor iedere band bepaald, na vergelijking met de meest recente experimentele resultaten bekomen bij 300 K. Aldus heeft dit soort berekening, na introductie van de continu absorptie, de voorafgaande bepaling van het golfgetal vereist van alle l i j n e n van de banden (0 - 0) tot ( 1 9 - 0 ) en van ( 2 - 1 ) tot ( 1 9 - 1 ) , met de gemiddelde waarden van hun oscillatorkrachten en het aannemen van een equivalente breedte van de rotatie- l i j n e n voor iedere band.
ZUSAMMENFASSUNG
Die wirksamen Absorptionsquerschnitte, be- rechnet für Temperaturen zwischen 300 K und 190 K, werden wiedergegeben in Tabellen und Abbildungen als Funktion der Wellenzahl im Spektralgebiet von 45000 cm bis 57000 cm . Das entsprechende Spektrum des Schumann-Runge
3 - 3 -
Bandensystems B E^ - X Eg von 02 wird dargestellt in 32 Intervallen von 250 cm für den gesamten Bereich der Rotationlinien im Gebiet der Banden (0 - 0) bis (19 - 0 ) . Die berechneten wirksamen Absorptionsquersnhnitte werden für jedes Band bestimmt, und mit den neuesten experimen- tellen Resultaten bei 300 K verglichen. Diese Berechnungen, unter Berücksichtigung der kontinuierlichen Absorption erforderten, die vorhergehende Bestimmung der Wellenzahl von allen Linien der Banden (0 - 0) bis
(19 - 0 ) und von ( 2 - 1 ) bis (19 - 1 ) , mit den mittleren Werten ihrer Oszillatorstärke und die Annahme einer equivalenten Bandbreite der Rotationlinien.
ABSTRACT
Tables and figures of calculated absorption cross sections are given for molecular oxygen as a function of wavenumber over the spectral interval 49000 - 57000 cm"1
for temperatures between 190 and 300 K. The spectrum corresponding to the domain of the rotation lines of the
3 - -
various bands of the B JEy - X JEg Schumann-Runge system with their underlying continua is presented for the range of the (0-0) to (19-0) bands in 32 intervals of 250 cm- 1. Calculated absorption cross sections have been determined for each band after a comparison with the most recent laboratory measurements made at 300 K. The calculations required knowledge of the line wavenumbers of the (0-0) to
(19-0) and (2-1) to (19-1) bands with their mean oscillator strengths and determination of the associated equivalent linewidths of the rotation lines with their underlying continuum.
RESUME
Les sections efficaces d' absorption de l'oxygène moléculaire, calculées pour des températures comprises entre 300 K and 190 K, sont présentées sous forme de tableaux et ce figures en fonction du nombre d'onde dans la région spectrale s'étendant de 49000 cm 1 à 57000 cm 1.
3 - "5 -
Le spectre correspondant du système B Eu - X E de Schumann-Runge de est représenté dans 32 intervalles de 250 cm pour 1'ensemble des raies de rotation couvrant le domaine des bandes ( 0 - 0 ) à ( 1 9 - 0 ) . Les sections efficaces d'aDSorption calculées ont été déterminées pour chaque bande après comparaison avec les résultats expéri- mentaux les plus récents obtenus à 300 K. Ainsi ce type de calcul, après l'introduction de l'absorption continue, a requis la détermination préalable du nombre d'onde de toutes les raies des bandes ( 0 - 0 ) à ( 1 9 - 0 ) et de
( 2 - 1 ) à ( 1 9 - 1 ) avec les valeurs moyennes de leurs forces d'oscillateur et l'adoption d'une largeur équi- valente des raies de rotation pour chaque bande.
INTRODUCTION
The present tables and figures intend to serve those who require information about the ultraviolet absorption of molecular oxygen in the region of the predissociation of the 0^ Schumann-Runge system. In this
inventory the recent experimental data or. the rotation lines and underlying continua were used after an analysis of the extensive literature on oxygen absorption coeffi- cients (see, for references, Nicolet and Kennes, 1987, and to be published; Nicolet, Cieslik and Kennes, 1987 to be published).
After the first detailed analyses such as the wavelength assignments, for v' i 12, of Brix and Herzberg (1954) and, for v' £ 13, of Ackerman and Biaum4 (1970) and Biaum^ (1972), extensive wavenumber measurements of the rotation lines of the 0^ Schumann-Runge absorption bands were provided by Yoshino, Freeman and Parkinson (1984).
These sets of data are also the most accurate and almost complete since the cross sections are absolute, the linewidths being in excess of the instrument resolution for the various bands studied.
Recent rotational constants of the upper electronic state of the Schumann-Runge system have been also published recently by Cheung, Yoshino, Parkinson and Freeman (1986). These constants give the possibility of calculating the wavenumbers of the rotation lines which are given in the various tables of this atlas. The same spectroscopic constants have been also determined by Lewis, Be'rzins and Calver (1986) from the wavenumber measurements of Yoshino et al. (1981).
The band oscillator strengths of the (v' , o) and (v* , 1 ) bands adopted here are based on the various results of Yoshino, Freeman, Esmond and Parkinson (1983), of Cheung, Yoshino, Parkinson and Freeman (1984), of Yoshino, Freeman, Esmond and Parkinson (1987), of Lewis, Bergins and Carver (1986), and also of Allison, Dalgarno and Pasachoff (1971).
The predissociation linewidths have been determined after a detailed comparison between calculated absorption cross sections and the experimental results published by Yoshino et al. (1983) in the spectral region corresponding to the v' = 1 to 12 bands. However, the absorption cross sections throughout this region may depend also on the underlying continuum corresponding near 50000 cm to the 0^ Herzberg continuum (see Nicolet and Kennes, 1986, and 1987 to be published). At wavenumbers greater than 55000 cm , the 0 S c h u m a n n - R u n g e continuum (see Lewis, Bergins and Carver, 1985a,b) plays a role related to the temperature.
THE ROTATIONAL STRUCTURE OF THE BANDS
The Schumann-Runge bands of 0 arise from the
3 - 3 - -1 transition 3 E X JE in the 49000 - 57000 cm
u g
spectral region containing in absorption the rotation lines from bands with v' = 0 to 19 and v" = 0 and 1 when the temperature is not more than 300 K. The spectral intervals adopted for the calculation of the absorption cross sections are given in Table 1 . This table shows that, from 2-0 to 19~0, the intervals decrease from 665 cm 1 to 75 cm 1 corresponding to a variation of 2.62 nm to C.23 nm. The absorption occurs mostly in the
TABLE 1 . - Adopted s p e c t r a l i n t e r v a l s f o r t h e Schumann-Runge bands of 0
Band Wavenumber (cm ) Mean Av Wavelength (mm) Mean AX
0 - 0 49000-49500 49250 500 2 0 4 . 0 8 - 2 0 2 . 0 2 2 0 3 . 0 4 2 . 0 6
•1-0 49500-50050 49777 550 2 0 2 . 0 2 - 1 9 9 . 8 0 2 0 0 . 9 0 2 . 2 2 2 - 0 50050-50715 50382 665 1 9 9 . 8 0 - 1 S 7 . 1 8 1 9 8 . 4 8 2 . 6 2 3 - 0 5071 5-51 355 51035 640 1 9 7 . 1 8 - 1 9 4 . 7 2 1 9 5 . 9 4 2 . 4 6 4 - 0 51 355-51 975 51 665 620 1 9 4 . 7 2 - 1 9 2 . 4 0 1 9 3 . 5 5 2 . 3 2 5 - 0 51 975-52565 52270 590 1 9 2 . 4 0 - 1 9 0 . 2 4 191 .31 2 . 1 6 6 - 0 52565-53130 52847 565 1 9 0 . 2 4 - 1 8 8 . 2 2 1 8 9 . 2 2 2 . 0 2 7 - 0 53130-53660 53395 530 1 8 8 . 2 2 - 1 8 6 . 3 6 1 8 7 . 2 8 1 .86 8 - 0 53660-54160 5391 0 500 1 8 6 . 3 6 - 1 8 4 . 6 4 1 8 5 . 4 9 1 . 7 2 9 - 0 54160-54625 54392 465 1 8 4 . 6 4 - 1 8 3 . 0 7 1 8 3 . 8 5 1 .57
10-0 54625-55055 54840 430 183.07-121 .64 1 8 2 . 3 5 1 . 4 3
11-0 55055-55440 55247 385 1 8 1 . 6 4 - 1 8 0 . 3 7 181 .00 1 .27 1 2 - 0 55440-55790 5561 5 350 1 8 0 . 3 7 - 1 7 9 . 1 4 1 7 9 . 8 0 1 . 1 3 13-0 55790-56090 55940 300 1 7 9 . 2 4 - 1 7 8 . 2 8 . 1 7 8 . 7 6 0 . 9 6 1 4 - 0 56090-56345 56217 255 1 7 8 . 2 8 - 1 7 7 . 4 8 1 7 7 . 8 8 0 . 8 0 15-0 56345-56550 56447 205 1 7 7 . 4 8 - 1 7 6 . 8 3 1 7 7 . 1 6 0 . 6 5 16-0 56550-56725 56637 175 1 7 6 . 8 3 - 1 7 6 . 2 9 1 7 6 . 5 6 0 . 5 7 17-0 56725-56855 56790 130 1 7 6 . 2 9 - 1 7 5 . 8 9 1 7 6 . 0 9 0 . 4 0 18-0 56855-56960 56907 105 1 7 5 . 8 9 - 1 7 5 . 5 6 1 7 5 . 7 2 0 . 3 3 1 9 - 0 56960-57035 56997 75 1 7 5 . 5 6 - 1 7 5 . 3 3 1 7 5 . 4 5 0 . 2 3
six principal branches, P and R. The final results of the calculations, as shown in Figures a^ , b^ , c1 and d^ for 300 K, illustrate that the distribution of the intensity varies greatly in each 500 cm 1 interval. At low temperature, 190 K, as illustrated in Figures a2, b^, c2
and d2, the structure is different since the rotation lines of the bands with v" = 1 do not play any role. The rotational structure represents at low temperature only the bands from v" = 0. Such variations may be compared with the averaged cross sections from 500 cm 1 intervals at various temperatures 300, 270, 250, 230, 210 and 190 K shown in Figures a^, b^, c^ and d^. The maximum averaged cross sections for 500 cm 1 intervals vary from about
-24 2 -1 8 x 1 0 cm between 49000 - 49500 cm (practically the
-19 2
underlying continuum) to almost 2 x 1 0 cm between 56500 - 57000 cm 1 corresponding to the spectral range of the 15-0 to 19-0 bands. A variation of 10 in the -23 -19 2 absorption cross sections (10 to 10 cm ) indicates that atmospheric absorption must be considered from the mesopause to the lower stratosphere for temperatures between 270 K and less than 190 K.
THE LINE POSITIONS AND ROTATIONAL ASSIGNMENTS
The measured line positions and rotational assignments made by Brix and Herzberg (1954) and by Ackerman and Biaum4 (1970) are essentially identical to the recent results obtained by Yoshino, Freeman and Parkinson (1984). The measurements of this last study were performed at high resolution and include the detailed rotational line assignments at 300 K. The molecular spectroscopic constants deduced from these measurements by Cheung et al. (1 986) have been adopted and are given in Table 2. They may be compared with the constants used by
Lewis, Bergins and Carver (1986) and obtained also from the wavenumber measurements of Yoshino et al. (1984).
The spectroscopic constants of Table 2 have been used to determine the computed line positions with their respective rotational assignments. The calculated wave- numbers, with their corresponding wavelengths, of the rotation lines of the 6 principal branches R and
' t » J P 5» » _ are. given in Tables I to XXXII corresponding to 250 cm intervals. No calculation was made for lines of rotational levels N > 30 and of vibrational levels v' > 1 9 .
TABLE 2.- Adopted spectroscopic constants for the upper state of the Schumann-Runge bands of 0 to compute line positions.
Band v ( c m "1)
0 B
V D
V X
V Yv •
0-0 49357.96 0 . 8 1 3 2 4 . 5 0 x 1 0 "6 1 . 6 9 2 . 8 0 . x . 1 0 "2
1-0 5 0 0 4 5 . 5 3 0 . 7 9 9 3 4 . 2 0 1 .70 - 2 . 6 0 2-0 5 0 7 1 0 . 6 8 0 . 7 8 6 0 5 . 8 0 1 . 6 9 - 2 . 9 0 3-0 51351.94 0 . 7 7 0 5 5 . 2 0 1 . 7 0 - 2 . 6 0 4-0 51 9 6 9 . 3 6 0 . 7 5 5 0 5.97 1 .81 - 3 . 0 0 5-0 52560.94 0.7377 5 . 8 0 . 1 .75 - 2 . 2 0 6-0 5 3 1 2 2 . 6 5 0.7187 5 . 0 0 1.7 9 - 2 . 1 0 7-0 5 3 6 5 5 . 9 5 0 . 7 0 1 0 8 . 6 0 1 . 8 2 - 2 . 1 0 8-0 5 4 1 5 6 . 2 2 0 . 6 7 7 0 6 . 7 0 1 .91 - 2 . 3 0 9-0 54622.50 0 . 6 5 1 4 6 . 3 0 2 . 0 4 - 2 . 1 0 10-0 55051 . 1 6 0 . 6 2 6 3 9 . 9 0 2 . 1 0 - 4 . 1 0 11-0 5 5 4 3 9 . 2 3 0 . 5 9 5 6 9 . 4 0 2.17 - 3 . 8 0 12-0 5 5 7 8 4 . 5 8 0 . 5 6 2 6 1 .37 x 1 0 "5 2.37 - 5 . 4 0 13-0 56085.44 0 . 5 2 4 2 1 .63 2.51 - 8 . 4 0
14-0 5 6 3 4 0 . 4 2 0 . 4 8 3 2 2 . 0 9 2.81 - 1 . 1 6 x 1 0 "1
15-0 5 6 5 5 0 . 6 2 0.4391 2 . 5 4 3 . 3 0 - 1 .64 16-0 5 6 7 1 9 . 6 2 0 . 3 9 3 4 3 . 0 8 4.11 - 2.41 17-0 5 6 8 5 2 . 4 5 0.3457 3 . 3 4 5 . 1 8 - 3 . 4 8 18-0 5 6 9 5 1 . 6 0 0 . 2 8 7 2 5 . 5 0 6.51 - 4 . 9 4 19-0 5 7 0 2 5 . 8 0 0 . 2 6 4 9 6 . 0 0 7 . 6 3 6 . 0 4
vq = band origin = T + - ^ X - Y a s given by Cheung and a l . (1 966) 2 B and D = rotational constants for vibrational levels
v v
X and Y splitting constants for vibrational l e v e l s , v v
For 18-0 and 19-0, see Fang, Wofsy and Dalgarno ( 1 9 7 4 ) .
300 K INTERVAL = 0.1 CM"
Z o
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49000 49500 50000
UAVENUMBER
50500 51000
300 K INTERVAL = 0.1 CM"1
51000 51500 52000
UfiVENUMBER 52500 53000
300 K INTERVAL = 0.1 CM'1
5 3 0 0 0 5 3 5 0 0 5 4 0 0 0
WAVENUMBER 5 4 5 0 0 5 5 0 0 0
300 K INTERVAL = 0.1 CM'1
55000 55500 56000
U A V E N U M B E R 5 6 5 0 0 57000
190 K INTERVAL = 0.1 CM"1
49000 49500 50000
UlfWENUMBER 50500 51000
190 K INTERVAL = 0.1 CM'1
51000 51500 52000
UIAVENUMBER 52500 53000
190 K INTERVAL = 0.1 CM'1
53000 53500 54000
UflVENUMBER 54500 55000
190 K INTERVAL = 0.1 CM"1
55000 55500 56000
UIAVENUMBER 56500 57000
300-270-250-230-210-190, K INTERVAL = 500 CM1
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49000 49500 50000 50500 51000 UAVENUMBER
300-270-250-230-210-190 K INTERVAL = 500 CM'1
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O o O
-21
300-270-250-230-210-190 K INTERVAL = 500 CM"1 6 - 0
53000
7-0 8 - 0 9t0 10-0
53500 54000
UIAVENUMBER 54500 55000
300-270-250-230-210-190 K INTERVAL = 500 CM'1
- 1 8
O Z
o UJ
(S)
<J-> -19 cn O cc <_>
o O
- 2 0 55000
11-0 12-0 13-0 14-0 15r0 19-0
55500 56000
UIAVENUMBER 56500 57000
