Supplementary material
Joint experimental and theoretical study of vibrationally inelastic electron
scattering on propane
Duška B. Popovi, Donald David and Josef Michl
Department of Chemistry and Biochemistry, University of Colorado, Boulder, Colorado
80309-0215
Roman urík and Petr ársky
J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic,
18223 Prague 8, Czech Republic
This supplementary material contains:
1. Tabular data with differential cross sections which were used for drawing the figures in the
paper and this supplementary material.
2. Figures S1 - S21 with observed and calculated vibrational electron energy loss spectra for the
following energies and scattering angles:
3 eV;
6 eV;
10 eV;
15 eV;
20 eV;
25 eV;
55, 70 and 85
40, 55, 85 and 100
40, 70 and 85
40, 55, 70 and 85
40, 70, 85 and 100
55, 70 and 85
TABLE S-I. Calculated vibrationally inelastic 0 1 differential cross sections (in 10-5 2) for the
eight lowest energy vibrational modesa of propane as a function of the scattering angle (in deg)
and incident energy (in eV).
Incident
energy
Scattering
angle
Differential cross section
-----------------------------------------------------------------------------------14
 27
9
 26
8
13
21
20
25.8
27.6
45.8
92.7 107.8 111.7 114.3 130.7
--------------------------------------------------------------------------------------------------------------------3
40
5
8
14
20
14
1
10
13
55
6
7
11
14
10
2
7
9
70
7
7
9
12
7
2
6
6
85
8
6
7
11
6
3
4
4
100
8
5
6
10
5
3
3
4
6
40
46
39
28
30
16
12
17
21
55
43
47
24
26
14
13
15
16
70
39
47
23
24
13
13
14
10
85
40
42
25
21
12
14
11
7
100
42
39
28
20
12
14
10
7
10
40
439
229
94
89
105
73
84
105
55
380
285
78
98
120
74
77
88
70
329
309
80
98
110
71
73
73
85
346
310
91
93
99
81
70
66
100
396
319
100
88
91
88
74
72
15
40
428
209
147
87
140
75
108
98
55
403
240
129
93
131
74
91
89
70
318
246
121
89
102
71
86
85
85
273
237
107
88
91
82
78
75
100
292
231
91
91
102
91
82
74
20
40
300
246
154
90
126
78
82
69
55
334
300
121
90
112
68
77
60
70
330
306
120
94
98
70
71
64
85
292
303
119
101
95
81
58
54
100
256
291
118
91
101
74
61
45
25
40
327
249
145
97
88
81
68
58
55
372
287
110
96
70
67
80
43
70
373
300
112
106
67
74
70
45
85
314
282
107
107
83
85
63
39
100
327
249
145
97
88
81
68
58
--------------------------------------------------------------------------------------------------------------------a
Conventional designation of normal modes is used (H. L. McMurry and D.Speas, Spectrochim.
Acta 1965, 21, 543; J. N. Gayles, W. T. King and J. H. Schachtschneider, Spectrochim. Acta A,
1967, 23, 703); their energies are expressed in meV.
TABLE S-II. Calculated vibrationally inelastic 0 1 differential cross sections (in 10-5 2) for
HCH deformation vibrational modesa of propane as a function of the scattering angle (in deg)
and incident energy (in eV).
Incident
energy
Scattering
Differential cross section
angle
-----------------------------------------------------------------------------------------------------------7 25 12 19 18 6
11 17
4
24
5
143.5 147.7
160.2 165.9
170.0 172.6 179.0 181.5
183.0
182.5
181.3
--------------------------------------------------------------------------------------------------------------------3
40
17
15
10 13
45
34
30 13
47
55
25
55
10
9
6
7
27
22
20 11
34
39
17
7
7
8
5
6
21
20
17 10
31
32
14
85
4
5
3
4
16
17
14 10
26
28
13
100
4
5
3
4
16
17
16 10
27
25
13
6
40
23
25
21 15
36
37
38 24
59
67
27
55
19
18
19 10
20
29
26 24
38
63
26
70
17
21
17 10
15
32
27 25
38
55
25
85
18
18
16 9
14
28
30 26
35
45
24
100
19
17
16 11
18
26
33 26
45
43
22
10
40
109 97
157 85
104 104 113 144 175
158 98
55
107 81
162 72
85
94
112 142 139
139 110
70
110 88
172 73
87
87
126 149 123
134 116
85
113 85
177 68
92
83
129 135 112
134 119
100
116 79
180 66
113 86
127 121 135
136 122
15
40
93
85
78
67
78
96
76 81
82
92
66
55
79
63
66 61
66
79
84 62
53
62
67
70
81
66
69 62
81
72
102 61
61
57
66
85
91
69
71 62
85
68
87 66
52
71
67
100
88
79
79 64
83
70
82 71
65
83
68
20
40
65
68
52
44
54
76
75 59
64
77
54
55
57
51
44 43
53
66
65 43
36
47
53
70
60
53
49 50
65
65
71 44
53
45
49
85
69
52
47 51
68
63
56 53
43
50
49
100
65
65
54 52
63
61
61 55
51
55
52
25
40
59
49
54
39
48
59
64 52
54
66
50
55
49
43
49 41
48
48
50 37
32
40
52
70
55
42
52 48
57
53
53 40
52
41
46
85
58
48
50 50
56
57
49 50
45
48
46
100
59
49
54 39
48
59
64 52
54
66
50
a
Conventional designation of normal modes is used (H. L. McMurry and D.Speas, Spectrochim.
Acta 1965, 21, 543; J. N. Gayles, W. T. King and J. H. Schachtschneider, Spectrochim. Acta A,
1967, 23, 703); their energies are expressed in meV. The modes are in a order as they were
predicted by the Hartree-Fock calculation with a double-zeta basis set.
TABLE S-III . Calculated vibrationally inelastic 0 1 differential cross sections (in 10-5 2) for
the CH stretching vibrational modesa of propane as a function of the scattering angle (in deg)
and incident energy (in eV).
Incident
energy
Scattering
angle
Differential cross section
-----------------------------------------------------------------------------------16
2
3
23
10
15
1
22
357.9 357.9
367.2 368.0 367.0 368.0 369.0 368.6
--------------------------------------------------------------------------------------------------------------------3
40
91
98
25
14
14
72
142
230
55
51
57
17
9
10
44
84
130
70
35
42
15
6
10
33
61
91
85
25
34
16
6
10
28
50
72
100
20
31
18
7
11
26
45
63
6
40
82
66
31
23
40
60
111
161
55
41
41
27
17
41
44
72
101
70
34
34
27
14
37
23
31
33
85
40
30
24
17
30
26
44
59
100
37
27
23
15
23
22
39
53
10
40
195
140
167
182
192
190
194
228
55
125
110
180
173
168
161
157
180
70
150
100
154
151
138
119
130
157
85
153
105
104
155
115
86
113
127
100
128
101
95
141
102
78
97
98
15
40
66
95
79
60
114
108
123
120
55
57
85
72
66
85
77
87
105
70
54
78
46
54
57
52
63
93
85
57
77
34
44
51
53
59
74
100
55
71
38
34
56
51
56
63
20
40
57
81
51
52
68
69
76
77
55
70
73
47
52
45
53
58
70
70
57
77
33
38
37
44
47
51
85
56
69
34
36
41
48
47
45
100
51
61
39
35
44
50
46
49
25
40
48
46
29
31
38
42
46
57
55
51
48
28
27
24
30
39
47
70
41
43
26
22
25
29
30
30
85
38
37
26
22
27
32
35
34
100
48
46
29
31
38
42
46
57
-------------------------------------------------------------------------------------------------------------------a
Conventional designation of normal modes is used (H. L. McMurry and D.Speas, Spectrochim.
Acta 1965, 21, 543; J. N. Gayles, W. T. King and J. H. Schachtschneider, Spectrochim. Acta A,
1967, 23, 703); their energies are expressed in meV.The modes are in a order as they were
predicted by the Hartree-Fock calculation with a double-zeta basis set.
TABLE S-IV. Differential cross sections  for elastic scattering and for the vibrational 0 1
excitation in propane by electron impact as a function of the scattering angle and incident energy.
Inelastic  (2)
Incident
Scattering
Calculated
------------------------------------------------------------energy
angle
elastic 
HCH deformations
CH stretchings
2
(eV)
(deg)
( )
------------------------------------------------------------Obsd a
Calcd.
Obsd b
Calcd.
3
40
5.029
0.217
0.032
0.134
0.069
55
3.532
0.137
0.022
0.086
0.040
70
2.259
0.091
0.018
0.056
0.030
85
1.426
0.067
0.015
0.045
0.025
100
1.123
0.079
0.015
0.049
0.023
6
40
4.679
0.253
0.040
0.176
0.058
55
2.660
0.165
0.031
0.135
0.039
70
1.333
0.106
0.030
0.086
0.024
85
0.943
0.100
0.028
0.082
0.027
100
1.150
0.122
0.029
0.093
0.024
10
40
3.940
0.226
0.146
0.126
0.149
55
1.884
0.132
0.134
0.070
0.126
70
1.302
0.122
0.134
0.060
0.110
85
1.129
0.128
0.132
0.070
0.096
100
1.354
0.154
0.136
0.075
0.084
15
40
3.339
0.113
0.100
0.054
0.077
55
1.585
0.064
0.084
0.028
0.064
70
1.205
0.070
0.087
0.032
0.050
85
0.894
0.068
0.087
0.031
0.045
100
0.847
0.074
0.091
0.034
0.043
20
40
2.755
0.080
0.076
0.026
0.054
55
1.580
0.052
0.062
0.017
0.047
70
1.071
0.054
0.067
0.017
0.039
85
0.825
0.058
0.066
0.018
0.038
100
0.856
0.071
0.068
0.021
0.038
25
40
2.305
0.113
0.100
0.054
0.077
55
1.560
0.064
0.084
0.028
0.064
70
0.979
0.070
0.087
0.032
0.050
85
0.732
0.068
0.087
0.031
0.045
100
0.873
0.074
0.091
0.034
0.043
------------------------------------------------------------------------------------------------------------------a
The band was integrated from 130 to 240 meV and scaled (see text).
b
The band was integrated from 320 to 420 meV and scaled (see text).
FIG. S1 Electron energy loss spectrum of propane (thin line) and the calculated spectrum
(thick line). The bars at the bottom of the figure stand for the calculated differential cross
sections.
FIG. S2 Electron energy loss spectrum of propane (thin line) and the calculated spectrum
(thick line). The bars at the bottom of the figure stand for the calculated differential cross
sections.
FIG. S3 Electron energy loss spectrum of propane (thin line) and the calculated spectrum
(thick line). The bars at the bottom of the figure stand for the calculated differential cross
sections.
FIG. S4 Electron energy loss spectrum of propane (thin line) and the calculated spectrum
(thick line). The bars at the bottom of the figure stand for the calculated differential cross
sections.
FIG. S5 Electron energy loss spectrum of propane (thin line) and the calculated spectrum
(thick line). The bars at the bottom of the figure stand for the calculated differential cross
sections.
FIG. S6 Electron energy loss spectrum of propane (thin line) and the calculated spectrum
(thick line). The bars at the bottom of the figure stand for the calculated differential cross
sections.
FIG. S7 Electron energy loss spectrum of propane (thin line) and the calculated spectrum
(thick line). The bars at the bottom of the figure stand for the calculated differential cross
sections.
FIG. S8 Electron energy loss spectrum of propane (thin line) and the calculated spectrum
(thick line). The bars at the bottom of the figure stand for the calculated differential cross
sections.
FIG. S9 Electron energy loss spectrum of propane (thin line) and the calculated spectrum
(thick line). The bars at the bottom of the figure stand for the calculated differential cross
sections.
FIG. S10 Electron energy loss spectrum of propane (thin line) and the calculated
spectrum (thick line). The bars at the bottom of the figure stand for the calculated
differential cross sections.
FIG. S11 Electron energy loss spectrum of propane (thin line) and the calculated
spectrum (thick line). The bars at the bottom of the figure stand for the calculated
differential cross sections.
FIG. S12 Electron energy loss spectrum of propane (thin line) and the calculated
spectrum (thick line). The bars at the bottom of the figure stand for the calculated
differential cross sections.
FIG. S13 Electron energy loss spectrum of propane (thin line) and the calculated
spectrum (thick line). The bars at the bottom of the figure stand for the calculated
differential cross sections.
FIG. S14 Electron energy loss spectrum of propane (thin line) and the calculated
spectrum (thick line). The bars at the bottom of the figure stand for the calculated
differential cross sections.
FIG. S15 Electron energy loss spectrum of propane (thin line) and the calculated
spectrum (thick line). The bars at the bottom of the figure stand for the calculated
differential cross sections.
FIG. S16 Electron energy loss spectrum of propane (thin line) and the calculated
spectrum (thick line). The bars at the bottom of the figure stand for the calculated
differential cross sections.
FIG. S17 Electron energy loss spectrum of propane (thin line) and the calculated
spectrum (thick line). The bars at the bottom of the figure stand for the calculated
differential cross sections.
FIG. S18 Electron energy loss spectrum of propane (thin line) and the calculated
spectrum (thick line). The bars at the bottom of the figure stand for the calculated
differential cross sections.
FIG. S19 Electron energy loss spectrum of propane (thin line) and the calculated
spectrum (thick line). The bars at the bottom of the figure stand for the calculated
differential cross sections.
FIG. S20 Electron energy loss spectrum of propane (thin line) and the calculated
spectrum (thick line). The bars at the bottom of the figure stand for the calculated
differential cross sections.
FIG. S21 Electron energy loss spectrum of propane (thin line) and the calculated
spectrum (thick line). The bars at the bottom of the figure stand for the calculated
differential cross sections.