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.