Ghislain Blanquet, Jacques Walrand, and J. P. Bouanich, "Diode laser measurements of Kr-broadened linewidths in the ν1 band of OCS," Appl. Opt. 29, 5366-5371 (1990)
Kr-broadened halfwidths of twenty-eight lines in the ν1 band of OC32S have been measured from absorption spectra recorded at room temperature with a tunable diode laser spectrometer. The results are compared to values calculated on the basis of the Anderson-Tsao-Curnutte theory and an improved semiclassical impact model developed by Robert and Bonamy. Both theories have been applied from a Smith-Giraud-Cooper intermolecular potential by considering the potential coefficients as adjustable parameters. Moreover, an atom–atom interaction model was used in the latter theory.
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Kr-Broadening Coefficients γ0 (In 10−3 cm−1 atm−1) Measured In the P- and R-Branches of the ν1 Band of OCS at 297.5 K
|m|
P
R
Smoothed
1
—
91.6
91
2
—
85.6
88.5
3
88.1
—
86.5
4
84.0
—
85
5
82.1
87.6
83.5
6
80
—
82
8
79.9
—
81
9
80.6
—
80.5
12
—
79.8
79
13
76.6
—
78
14
—
76.8
76.5
17
73.8
—
73.5
18
72.6
—
73
21
—
70.4
71
22
70.6
—
70
24
—
68.8
69
26
68.0
—
68
27
67.1
—
67.5
31
—
67.1
66
34
65.9
—
65
35
64.2
—
65
41
—
63.3
63
42
—
63.2
63
44
61.8
—
62.5
52
—
61.3
61
53
—
60.8
61
60
60.1
—
60
Table II
Molecular Parameters Used In the Calculations
16O12C32S
Kr
M (g · mol−1)
59.967
83.80
Bi (cm−1)
0.20285674
—
Bf (cm−1)
0.2025186
—
Di (10−7 cm−1)
0.43411
—
Df (10−7 cm−1)
0.44348
—
ɛ (K)
335.0
191.4
σ (Å)
4.13
3.575
The rotational constants for the ν1 band of OCS are from Ref. 11; the LJ parameters for OCS and Kr are from Refs. 12 and 13, respectively.
Table III
Parameters of the SGC Intermolecular Potential Yielding Broadening Coefficients γ0 In Agreement, Within 5%, With the Average Experimental Values
A1
A2
R1
R2
Theory
0.30
0.10
0
0–1+
ATC (MV)
0.30
0.10
0.10
0–0.8
0.30
0.10
0.20
0–0.4
0.30
0.15
0
0.4–1+
0.30
0.15
0.10–0.20
0–1+
0.30
0.15
0
0–0.6
ATC (DV)
0.30
0.20
0
0–1+
0.30
0.25
0
1+
0.35
0.10
0–0.20
0–1+
0.35
0.15
0
1+
0.35
0.15
0.10
0.6–1+
0.35
0.15
0.20
0.2–1+
0.15
0.20
0
0–1+
RB (MV)
0.15
0.20
0.1
1+
0.15
0.25
0
0.6–1+
0.15
0.25
0.1
1+
0.20
0.15
0
0–1
0.20
0.15
0.1
0–0.8
0.20
0.20
0
0.6–1+
0.20
0.20
0.1
0.2–1+
The calculated results arising from the ATC theory with the mean relative velocity (MV) and the distribution of relative velocities (DV) have been fitted to the experimental results for |m| ≤ 30. The calculated results arising from the RB theory with v =
have been fitted to all the experimental results (ranging from |m| = 1–60).
Table IV
Kr-Broadening Coefficients γ0 (in 10−3 cm−1 atm−1) forν1 Lines of OCS
|m|
Experimental (smoothed)
(a)
(a′)
(b)
(c)
(c′)
1
91
90.5
88.6
88.2
99.4
97.8
3
86.5
89
86.8
86.7
96.8
95.2
5
83.5
88.2
85.6
86.0
96.0
94.3
7
81.5
86.9
84.0
84.9
94.7
93.0
10
80
84.5
81.3
82.8
92.1
90.2
15
75.5
79.5
76.5
78.7
86.1
84.1
20
71.5
74.5
71.8
74.8
79.1
76.7
25
68.5
69.7
67.4
71.4
71.4
68.2
30
66.5
65.2
63.4
68.3
65.1
63.9
35
65
61.0
59.7
65.7
62.1
62.5
40
63.5
57.1
56.3
63.5
61.3
61.8
45
62
53.5
53.1
61.9
61.2
61.4
50
61.5
50.3
50.3
60.6
61.1
61.0
60
60
44.6
45.5
58.7
60.6
60.3
The smoothed values arise from the smooth curve fitting the experimental data. The results in columns (a) and (a′) are derived from the ATC theory applied with an SGC potential (A1 = 0.3, A2 = 0.15, R1 = R2 = 0), the mean collision velocity and the velocity distribution, respectively. The results in column (b) are derived from the RB theory applied with an SGC potential (A1 = 0.2, A2 = 0.15, R1 = R2 = 0) and the mean collision velocity. The results in columns (c) and (c′) are derived from the RB theory applied with an atom–atom potential and an LJ potential for the trajectory model with ɛ = 214.1 K, σ = 4.13 Å and ɛ = 253.2 K, σ = 3.853 Å, respectively.
Table V
Parameters Used for Calculations Involving the Atom–Atom Potential
LJ parameters determined from the isotropic part u000(r) of the atom–atom potential.
LJ parameters calculated from the values of ɛ and σ given in Table II for OCS and Kr.
Tables (5)
Table I
Kr-Broadening Coefficients γ0 (In 10−3 cm−1 atm−1) Measured In the P- and R-Branches of the ν1 Band of OCS at 297.5 K
|m|
P
R
Smoothed
1
—
91.6
91
2
—
85.6
88.5
3
88.1
—
86.5
4
84.0
—
85
5
82.1
87.6
83.5
6
80
—
82
8
79.9
—
81
9
80.6
—
80.5
12
—
79.8
79
13
76.6
—
78
14
—
76.8
76.5
17
73.8
—
73.5
18
72.6
—
73
21
—
70.4
71
22
70.6
—
70
24
—
68.8
69
26
68.0
—
68
27
67.1
—
67.5
31
—
67.1
66
34
65.9
—
65
35
64.2
—
65
41
—
63.3
63
42
—
63.2
63
44
61.8
—
62.5
52
—
61.3
61
53
—
60.8
61
60
60.1
—
60
Table II
Molecular Parameters Used In the Calculations
16O12C32S
Kr
M (g · mol−1)
59.967
83.80
Bi (cm−1)
0.20285674
—
Bf (cm−1)
0.2025186
—
Di (10−7 cm−1)
0.43411
—
Df (10−7 cm−1)
0.44348
—
ɛ (K)
335.0
191.4
σ (Å)
4.13
3.575
The rotational constants for the ν1 band of OCS are from Ref. 11; the LJ parameters for OCS and Kr are from Refs. 12 and 13, respectively.
Table III
Parameters of the SGC Intermolecular Potential Yielding Broadening Coefficients γ0 In Agreement, Within 5%, With the Average Experimental Values
A1
A2
R1
R2
Theory
0.30
0.10
0
0–1+
ATC (MV)
0.30
0.10
0.10
0–0.8
0.30
0.10
0.20
0–0.4
0.30
0.15
0
0.4–1+
0.30
0.15
0.10–0.20
0–1+
0.30
0.15
0
0–0.6
ATC (DV)
0.30
0.20
0
0–1+
0.30
0.25
0
1+
0.35
0.10
0–0.20
0–1+
0.35
0.15
0
1+
0.35
0.15
0.10
0.6–1+
0.35
0.15
0.20
0.2–1+
0.15
0.20
0
0–1+
RB (MV)
0.15
0.20
0.1
1+
0.15
0.25
0
0.6–1+
0.15
0.25
0.1
1+
0.20
0.15
0
0–1
0.20
0.15
0.1
0–0.8
0.20
0.20
0
0.6–1+
0.20
0.20
0.1
0.2–1+
The calculated results arising from the ATC theory with the mean relative velocity (MV) and the distribution of relative velocities (DV) have been fitted to the experimental results for |m| ≤ 30. The calculated results arising from the RB theory with v =
have been fitted to all the experimental results (ranging from |m| = 1–60).
Table IV
Kr-Broadening Coefficients γ0 (in 10−3 cm−1 atm−1) forν1 Lines of OCS
|m|
Experimental (smoothed)
(a)
(a′)
(b)
(c)
(c′)
1
91
90.5
88.6
88.2
99.4
97.8
3
86.5
89
86.8
86.7
96.8
95.2
5
83.5
88.2
85.6
86.0
96.0
94.3
7
81.5
86.9
84.0
84.9
94.7
93.0
10
80
84.5
81.3
82.8
92.1
90.2
15
75.5
79.5
76.5
78.7
86.1
84.1
20
71.5
74.5
71.8
74.8
79.1
76.7
25
68.5
69.7
67.4
71.4
71.4
68.2
30
66.5
65.2
63.4
68.3
65.1
63.9
35
65
61.0
59.7
65.7
62.1
62.5
40
63.5
57.1
56.3
63.5
61.3
61.8
45
62
53.5
53.1
61.9
61.2
61.4
50
61.5
50.3
50.3
60.6
61.1
61.0
60
60
44.6
45.5
58.7
60.6
60.3
The smoothed values arise from the smooth curve fitting the experimental data. The results in columns (a) and (a′) are derived from the ATC theory applied with an SGC potential (A1 = 0.3, A2 = 0.15, R1 = R2 = 0), the mean collision velocity and the velocity distribution, respectively. The results in column (b) are derived from the RB theory applied with an SGC potential (A1 = 0.2, A2 = 0.15, R1 = R2 = 0) and the mean collision velocity. The results in columns (c) and (c′) are derived from the RB theory applied with an atom–atom potential and an LJ potential for the trajectory model with ɛ = 214.1 K, σ = 4.13 Å and ɛ = 253.2 K, σ = 3.853 Å, respectively.
Table V
Parameters Used for Calculations Involving the Atom–Atom Potential
LJ parameters determined from the isotropic part u000(r) of the atom–atom potential.
LJ parameters calculated from the values of ɛ and σ given in Table II for OCS and Kr.