Geometry of Fe(CO)5 (xyz coordinates); Excited states: Spin and dipole allowed transitions; Spin allowed, dipole forbidden transitions; Singlet-triplet transitions.The supplementary information for: Allan, M., Lacko, M., Papp, P., Matejcik, S., Zlatar, M., Fabrikant, I. I., Kocisek, J.,& Fedor, J. (2018). Dissociative electron attachment and electronic excitation in Fe(CO)(5). Physical Chemistry Chemical Physics, Royal Soc Chemistry, Cambridge., 20(17), 11692-11701. [https://doi.org/10.1039/c8cp01387j]The published version of the article: [https://cer.ihtm.bg.ac.rs/handle/123456789/2312]The peer-reviewed version of the article: [http://cer.ihtm.bg.ac.rs/handle/123456789/2659

Allan, Michael

Fabrikant, I. I.

Fedor, Juraj

Kocisek, J.

Lacko, M.

Matejcik, S.

Papp, P.

Zlatar, Matija

English

Central Repository of the Institute of Chemistry, Technology and Metallurgy (CER)

†Electronic Supplementary Information (ESI) for:Dissociative electron attachment and electronic excitation in Fe(CO)5M. Allan,a M. Lacko,b P. Papp,b Š. Matejčı́k, b M. Zlatar,c I. I. Fabrikant,d J. Kočišek,e and J. Fedor∗eDOI: 10.1039/b000000xContentsS1 Geometry of Fe(CO)5 s2S2 Excited states s2S2.1 Spin and dipole allowed transitions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . s2S2.2 Spin allowed, dipole forbidden transitions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . s4S2.3 Singlet-triplet transitions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . s6a Department of Chemistry, University of Fribourg, Chemin du Musée 9, 1700 Fribourg, Switzerlandb Department of Experimental Physics, Comenius University, Mlynská dolina F2, 84215 Bratislava, Slovakiac Department of Chemistry, Institute of Chemistry, Technology and Metallurgy (IChTM), University of Belgrade, Njegoševa 12, P.O. Box 815, 11001 Belgrade,Serbiad Department of Physics and Astronomy, University of Nebraska, Lincoln, NE 68588-0299, USAe J. Heyrovský Institute of Physical Chemistry v.v.i., Czech Academy of Sciences, Dolejškova 3, 18223 Prague 8, Czech Republics1Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.This journal is © the Owner Societies 2018S1 Geometry of Fe(CO)5Cartesian coordinates of Fe(CO)5, D3h point group, optimized at BP86/QZ4P level of theory (see section Experimental Methods,Electronically excited states of Fe(CO)5, in the main text):1.Fe 0.000000 0.000000 0.0000002.C 0.903371 1.564685 0.0000003.C 0.903371 -1.564685 0.0000004.C -1.806743 0.000000 0.0000005.C 0.000000 0.000000 1.8075156.C 0.000000 0.000000 -1.8075157.O 1.479928 2.563310 0.0000008.O 1.479928 -2.563310 0.0000009.O -2.959856 0.000000 0.00000010.O 0.000000 0.000000 2.95776011.O 0.000000 0.000000 -2.957760S2 Excited statesTables S1, S2, S3, S4 list the calculated excited states, their energies and oscillator strengths. The excitation energies were calcu-lated at the BP86/QZ4P level of theory (see Figure 10 in the main text). Ground electronic state of Fe(CO)5 is1A′1, with electronicconfiguration: ...(1e′′)4(7e′)4(7a′′2)2(8e′)4(13a′1)2(1a′2)2(2e′′)4 (9e′)4(8a′′2)2(3e′′)4(10e′)4 (4e′′)0(14a′1)0(11e′)0(9a′′2)0(2a′2)0(12e′)0(5e′′)0 (15a′1)0(10a′′2)0(13e′)0(16a′1)0(17a′1)0(14e′)0 (6e′′)0(11a′′2)0(18a′1)0... Description of electronic states by TD-DFT is givenby linear combination of single excitations, as given in Tables S1, S2, S3, S4.Dipole allowed transitions are to the excited 1A′′2 and1E ′ states, Tables S1 and S2, respectively. Spin allowed, dipole forbiddentransitions are given in Table S3, while singlet-triplet transitions are collected in Table S4.S2.1 Spin and dipole allowed transitionsTable S1 TDDFT (BP86/QZ4P) 1A′′2 transitions, the corresponding oscillator strenghts (f), and description of the dominant one-electronexcitations (contributions greater than 10 %) of Fe(CO)5E (eV) f Assignment %4.1103 0.22461E-01 10e’ → 4e” 95.685.3675 0.30392E-03 10e’ → 5e” 83.393e” → 11e’ 16.546.0659 0.12560E-02 3e” → 12e’ 98.756.5274 0.36667 3e” → 11e’ 67.2010e’ → 5e” 13.518.3599 0.30408E-02 3e” → 13e’ 99.398.5621 0.10066 8a2” → 14a1’ 61.939e’ → 4e” 27.838.9261 0.10169 9e’ → 4e” 53.402e” → 11e’ 16.168a2” → 14a1’ 12.469.1243 0.11369E-01 10e’ → 6e” 95.699.2266 0.75825E-05 8e’ → 4e” 97.669.3553 0.68589E-01 2e” → 11e’ 59.337e’ → 4e” 10.459.6609 0.25707E-03 13a1’ → 9a2” 47.087a2” → 14a1’ 36.489.7603 0.54551E-03 2e” → 12e’ 85.49s2Table S1 TDDFT (BP86/QZ4P) 1A′′2 transitions of Fe(CO)5E (eV) f Assignment %9.7860 0.53044E-03 7e’ → 4e” 60.141e” → 11e’ 14.019e’ → 5e” 12.6010.076 0.74607E-03 3e” → 14e’ 99.23Table S2 TDDFT (BP86/QZ4P) 1E ′ transitions, the corresponding oscillator strenghts (f), and description of the dominant one-electronexcitations (contributions greater than 10 %) of Fe(CO)5E (eV) f Assignment %4.1410 0.14305E-04 10e’ → 11e’ 98.744.2445 0.18436E-03 10e’ → 14a1’ 93.384.5853 0.19820E-02 10e’ → 2a2’ 66.2510e’ → 12e’ 32.385.2567 0.55409E-01 10e’ → 12e’ 45.083e” → 9a2” 32.4410e’ → 2a2’ 15.715.6504 0.12531E-02 3e” → 4e” 77.323e” → 9a2” 18.676.0948 0.47277E-01 10e’ → 15a1’ 49.653e” → 9a2” 21.236.2033 0.13858 10e’ → 15a1’ 49.333e” → 9a2” 17.833e” → 5e” 13.746.9906 0.16826 3e” → 5e” 67.0310e’ → 13e’ 10.777.0221 0.39796E-01 10e’ → 13e’ 89.037.6597 0.50695E-02 10e’ → 16a1’ 99.788.1833 0.14764E-02 3e” → 10a2” 98.558.2574 0.18657E-01 10e’ → 17a1’ 95.888.3509 0.42221E-01 8a2” → 4e” 85.978.7396 0.10690E-01 10e’ → 14e’ 94.748.8102 0.17301E-01 9e’ → 14a1’ 52.179e’ → 11e’ 40.528.9812 0.30071E-01 2e” → 4e” 41.829e’ → 11e’ 28.429e’ → 14a1’ 15.959.0993 0.43509E-01 2e” → 4e” 46.989e’ → 11e’ 20.709.1620 0.13355E-04 1a2’ → 11e’ 76.769e’ → 2a2’ 21.629.2187 0.22392E-02 9e’ → 2a2’ 48.588e’ → 14a1’ 20.811a2’ → 11e’ 16.929.3043 0.95784E-03 8e’ → 14a1’ 63.269e’ → 2a2’ 12.879.3959 0.16112E-03 8e’ → 11e’ 89.779.4282 0.12323E-02 2e” → 9a2” 59.5213a1’ → 11e’ 12.939.5047 0.33184E-02 9e’ → 12e’ 55.03s3Table S2 TDDFT (BP86/QZ4P) 1E ′ transitions of Fe(CO)5; f should be multiplied by two due to the degeneracyE (eV) f Assignment %13a1’ → 11e’ 16.649.6211 0.60699E-05 7a2” → 4e” 51.498a2” → 5e” 40.129.6866 0.48115E-01 7e’ → 14a1’ 55.919.7055 0.29019E-02 8e’ → 2a2’ 47.331a2’ → 12e’ 27.557e’ → 14a1’ 13.129.8111 0.26884E-01 1e” → 4e” 32.297e’ → 11e’ 18.167a2” → 4e” 10.409.8827 0.84912E-02 10e’ → 18a1’ 61.688e’ → 12e’ 14.931a2’ → 12e’ 11.139.9054 0.24826E-01 10e’ → 18a1’ 30.3213a1’ → 12e’ 13.971a2’ → 12e’ 10.411e” → 4e” 17.788e’ → 12e’ 11.569.9526 0.40831E-01 8a2” → 5e” 27.727e’ → 14a1’ 17.7110.028 0.44501E-01 8e’ → 12e’ 24.667e’ → 2a2’ 19.6610.069 0.95595E-02 7e’ → 11e’ 54.131e” → 4e” 30.6810.123 0.35522E-01 7e’ → 2a2’ 51.0813a1’ → 12e’ 11.001e” → 9a2” 10.62S2.2 Spin allowed, dipole forbidden transitionsTable S3 TDDFT (BP86/QZ4P) spin allowed dipole forbidden, their symmetry label, the corresponding oscillator strenghts (f), anddescription of the dominant one-electron excitations (contributions greater than 10 %) of Fe(CO)5E (eV) f Symmetry Assignment %3.97882 0.000 A1” 10e’ → 4e” 99.864.09309 0.1546E-34 A2’ 10e’ → 11e’ 99.794.13733 0.000 E” 10e’ → 4e” 97.384.31740 0.000 E” 10e’ → 9a2” 99.744.52799 0.9080E-34 A1’ 10e’ → 11e’ 92.144.76975 0.2796E-32 A2’ 10e’ → 12e’ 99.585.24317 0.7592E-33 A2’ 3e” → 4e” 99.985.37378 0.000 A1” 10e’ → 5e” 98.455.37440 0.000 E” 10e’ → 5e” 89.685.42123 0.000 A1” 3e” → 11e’ 98.475.42185 0.000 E” 3e” → 14a1’ 77.673e” → 11e’ 14.175.43420 0.2321E-32 A1’ 10e’ → 12e’ 66.273e” → 4e” 30.045.52647 0.000 E” 3e” → 11e’ 75.83s4Table S3 TDDFT (BP86/QZ4P) spin allowed dipole forbidden transitions of Fe(CO)5E (eV) f Symmetry Assignment %3e” → 14a1’ 15.875.69542 0.000 E” 3e” → 2a2’ 99.716.08401 0.000 A1” 3e” → 12e’ 99.706.36004 0.000 E” 3e” → 12e’ 92.826.66475 0.9962E-33 A2’ 3e” → 5e” 99.976.85310 0.000 E” 10e’ → 10a2” 99.916.95526 0.1722E-34 A1’ 10e’ → 13e’ 87.127.03373 0.1868E-34 A2’ 10e’ → 13e’ 99.917.13085 0.2123E-33 A1’ 3e” → 5e” 74.307.45306 0.000 E” 3e” → 15a1’ 99.937.63541 0.7835E-33 A1’ 13a1’ → 14a1’ 18.423e” → 4e” 33.1510e’ → 12e’ 11.073e” → 5e” 10.618.35928 0.000 A1” 3e” → 13e’ 99.988.36098 0.000 E” 3e” → 13e’ 99.478.56178 0.000 E” 8a2” → 11e’ 94.248.62347 0.000 A1” 8a2” → 2a2’ 92.798.65780 0.000 A1” 9e’ → 4e” 93.258.70583 0.1571E-35 A1’ 10e’ → 14e’ 85.988.74494 0.000 E” 9e’ → 4e” 94.428.75117 0.7824E-34 A2’ 10e’ → 14e’ 99.578.78016 0.1269E-35 A1’ 8a2” → 9a2” 66.0810e’ → 14e’ 12.602e” → 4e” 11.908.81353 0.3702E-33 A2’ 9e’ → 11e’ 99.708.94885 0.000 E” 8a2” → 12e’ 92.678.97453 0.1356E-32 A2’ 2e” → 4e” 99.978.98506 0.000 E” 3e” → 16a1’ 98.369.00755 0.000 E” 2e” → 14a1’ 79.339e’ → 9a2” 15.149.01863 0.2102E-37 A1’ 9e’ → 11e’ 51.412e” → 4e” 39.069.02306 0.000 E” 1a2’ → 4e” 88.229.03057 0.3692E-35 A2’ 1a2’ → 14a1’ 98.469.10851 0.000 E” 9e’ → 9a2” 36.4310e’ → 6e” 48.019.14287 0.000 A1” 2e” → 11e’ 99.649.14701 0.000 E” 9e’ → 9a2” 27.7610e’ → 6e” 50.649.15846 0.000 A1” 10e’ → 6e” 99.269.19953 0.000 E” 2e” → 11e’ 95.499.24456 0.000 A1” 8e’ → 4e” 87.741a2’ → 9a2” 11.239.26854 0.000 E” 8e’ → 4e” 65.0710e’ → 11a2” 26.589.27450 0.000 E” 10e’ → 11a2” 71.968e’ → 4e” 21.599.32098 0.000 E” 13a1’ → 4e” 87.49s5Table S3 TDDFT (BP86/QZ4P) spin allowed dipole forbidden transitions of Fe(CO)5E (eV) f Symmetry Assignment %9.38548 0.3322E-37 A1’ 8e’ → 11e’ 94.859.39458 0.1073E-33 A2’ 8e’ → 11e’ 88.319e’ → 12e’ 11.509.40585 0.000 A1” 1a2’ → 9a2” 84.539.44782 0.000 E” 2e” → 2a2’ 86.069.47821 0.1555E-34 A1’ 9e’ → 12e’ 36.142e” → 4e” 21.669.52448 0.1497E-33 A2’ 13a1’ → 2a2’ 32.049e’ → 12e’ 59.469.54249 0.9112E-37 A1’ 1a2’ → 2a2’ 55.359e’ → 12e’ 16.039.62617 0.000 E” 8e’ → 9a2” 76.469.65950 0.000 A1” 7e’ → 4e” 99.379.68546 0.000 E” 3e” → 17a1’ 90.129.72193 0.4563E-36 A1’ 13a1’ → 14a1’ 29.811a2’ → 2a2’ 12.091e” → 4e” 12.457e’ → 11e’ 11.389.73461 0.000 E” 7e’ → 4e” 78.669.80336 0.000 E” 2e” → 12e’ 84.019.81139 0.000 A1” 2e” → 12e’ 89.529.82638 0.1086E-33 A2’ 7e’ → 11e’ 99.779.85113 0.2226E-34 A2’ 1e” → 4e” 99.539.86674 0.000 E” 7a2” → 11e’ 58.581e” → 14a1’ 39.639.87010 0.3470E-36 A1’ 1e” → 4e” 48.237a2” → 9a2” 13.337e’ → 11e’ 10.569.91135 0.1455E-35 A2’ 13a1’ → 2a2’ 62.149e’ → 12e’ 23.679.97269 0.000 E” 1e” → 14a1’ 39.427e’ → 9a2” 32.057a2” → 11e’ 21.6210.10506 0.6112E-36 A1’ 7a2” → 9a2” 65.892e” → 5e” 12.948e’ → 12e’ 10.9310.27079 0.3501E-35 A1’ 10e’ → 15e’ 42.127e’ → 12e’ 12.8310.35836 0.1181E-38 A1’ 2e” → 5e” 39.4510e’ → 15e’ 25.768e’ → 12e’ 14.3810.39938 0.9964E-38 A1’ 7e’ → 12e’ 72.6410e’ → 15e’ 16.74s6S2.3 Singlet-triplet transitionsTable S4 TDDFT (BP86/QZ4P) singlet-triplet transitions, their symmetry label, the corresponding oscillator strenghts (f), and description ofthe dominant one-electron excitations (contributions greater than 10 %) of Fe(CO)5E (eV) f Symmetry Assignment %3.67716 0.000 E’ 10e’ → 14a1’ 99.653.72867 0.000 A1’ 10e’ → 11e’ 55.0010e’ → 12e’ 30.923e” → 4e” 13.353.74874 0.000 A2” 10e’ → 4e” 99.263.76176 0.000 E” 10e’ → 4e” 99.333.77672 0.000 A1” 10e’ → 4e” 99.433.98357 0.000 E’ 10e’ → 11e’ 93.874.07214 0.000 A2’ 10e’ → 11e’ 99.794.13400 0.000 A1’ 10e’ → 12e’ 50.1310e’ → 11e’ 43.334.16576 0.000 E’ 10e’ → 2a2’ 85.0810e’ → 12e’ 10.564.17921 0.000 E” 10e’ → 9a2” 99.744.43947 0.000 E’ 10e’ → 12e’ 85.1910e’ → 2a2’ 12.724.60474 0.000 A2’ 10e’ → 12e’ 99.684.69541 0.000 A1’ 3e” → 4e” 79.8510e’ → 12e’ 18.424.92178 0.000 E’ 3e” → 4e” 99.374.95119 0.000 E” 3e” → 14a1’ 99.645.18203 0.000 A2” 3e” → 11e’ 59.5910e’ → 5e” 39.595.24168 0.000 A2’ 3e” → 4e” 100.05.25542 0.000 E” 10e’ → 5e” 68.403e” → 11e’ 31.095.29160 0.000 A1” 10e’ → 5e” 99.585.33972 0.000 A2” 10e’ → 5e” 60.283e” → 11e’ 39.535.34391 0.000 E” 3e” → 11e’ 68.1010e’ → 5e” 31.185.38661 0.000 A1” 3e” → 11e’ 98.795.51096 0.000 E’ 3e” → 9a2” 99.425.65626 0.000 E” 3e” → 2a2’ 99.355.87695 0.000 A1” 3e” → 12e’ 98.525.88006 0.000 E” 3e” → 12e’ 98.805.88854 0.000 A2” 3e” → 12e’ 99.416.10064 0.000 E’ 10e’ → 15a1’ 99.966.53885 0.000 A1’ 3e” → 5e” 99.476.60214 0.000 E’ 3e” → 5e” 99.736.65961 0.000 A2’ 3e” → 5e” 99.996.85316 0.000 E” 10e’ → 10a2” 99.987.01127 0.000 A1’ 10e’ → 13e’ 99.887.01616 0.000 E’ 10e’ → 13e’ 99.937.02197 0.000 A2’ 10e’ → 13e’ 99.997.43546 0.000 E” 3e” → 15a1’ 99.94s7Table S4 TDDFT (BP86/QZ4P) singlet-triplet transitions of Fe(CO)5E (eV) f Symmetry Assignment %7.65156 0.000 E’ 10e’ → 16a1’ 99.887.93391 0.000 E’ 8a2” → 4e” 83.297.97096 0.000 A2” 8a2” → 14a1’ 82.148.01477 0.000 A1’ 8a2” → 9a2” 52.318.07725 0.000 E” 8a2” → 11e’ 97.058.17355 0.000 E’ 3e” → 10a2” 99.188.19416 0.000 A1’ 9e’ → 11e’ 38.282e” → 4e” 28.817e’ → 11e’ 16.588.26261 0.000 A2” 9e’ → 4e” 51.938a2” → 14a1’ 14.822e” → 11e’ 14.588.34414 0.000 A2” 3e” → 13e’ 98.138.34827 0.000 E’ 10e’ → 17a1’ 85.858.35030 0.000 E” 3e” → 13e’ 99.648.35684 0.000 A1” 3e” → 13e’ 99.908.35809 0.000 E’ 9e’ → 14a1’ 17.4110e’ → 17a1’ 13.572e” → 9a2” 11.518a2” → 4e” 10.822e” → 4e” 10.188.48589 0.000 E” 9e’ → 4e” 88.068.50451 0.000 A1” 8a2” → 2a2’ 86.978.56342 0.000 E’ 9e’ → 14a1’ 62.352e” → 4e” 11.569e’ → 11e’ 11.488.56649 0.000 A1’ 8a2” → 9a2” 37.831a2’ → 2a2’ 15.992e” → 4e” 14.298.62190 0.000 A1” 9e’ → 4e” 94.428.63726 0.000 E’ 9e’ → 11e’ 71.409e’ → 14a1’ 14.318.65179 0.000 A2” 9e’ → 4e” 37.812e” → 11e’ 32.267e’ → 4e” 10.508.69675 0.000 A1’ 10e’ → 14e’ 89.508.71535 0.000 E’ 10e’ → 14e’ 96.128.74389 0.000 A2’ 10e’ → 14e’ 98.068.74711 0.000 E” 9e’ → 9a2” 41.078a2” → 12e’ 18.551a2’ → 4e” 15.848.78994 0.000 A1’ 13a1’ → 14a1’ 85.358.80157 0.000 A2’ 9e’ → 11e’ 98.588.81108 0.000 E” 9e’ → 9a2” 28.878a2” → 12e’ 25.881a2’ → 4e” 12.388.83194 0.000 E’ 9e’ → 2a2’ 72.128.89685 0.000 A1’ 1a2’ → 2a2’ 36.382e” → 4e” 28.29s8Table S4 TDDFT (BP86/QZ4P) singlet-triplet transitions of Fe(CO)5E (eV) f Symmetry Assignment %9e’ → 11e’ 17.088e’ → 12e’ 10.208.94145 0.000 E’ 2e” → 4e” 46.398e’ → 2a2’ 17.908.94911 0.000 E” 8a2” → 12e’ 40.511a2’ → 4e” 30.062e” → 11e’ 16.018.94950 0.000 E” 2e” → 14a1’ 86.108.95070 0.000 A2’ 1a2’ → 14a1’ 87.558.97401 0.000 E” 2e” → 11e’ 53.711a2’ → 4e” 19.678.97425 0.000 A2’ 2e” → 4e” 99.868.97772 0.000 E” 3e” → 16a1’ 94.048.99430 0.000 A1” 8e’ → 4e” 50.091a2’ → 9a2” 28.109.08442 0.000 E’ 2e” → 9a2” 35.058e’ → 2a2’ 11.019.11158 0.000 E” 13a1’ → 4e” 87.509.11553 0.000 A2” 10e’ → 6e” 99.549.13439 0.000 E” 10e’ → 6e” 88.269.13489 0.000 A1’ 7e’ → 11e’ 35.701e” → 4e” 19.959e’ → 11e’ 18.419.13818 0.000 E” 8e’ → 4e” 56.661a2’ → 4e” 14.609.14258 0.000 E’ 1a2’ → 11e’ 64.488e’ → 14a1’ 26.759.14279 0.000 A1” 2e” → 11e’ 96.139.14668 0.000 A2’ 9e’ → 12e’ 65.7813a1’ → 2a2’ 12.381a2’ → 14a1’ 11.579.15778 0.000 A1” 10e’ → 6e” 94.619.18554 0.000 E’ 8e’ → 14a1’ 64.381a2’ → 11e’ 28.619.19469 0.000 A2” 8e’ → 4e” 94.129.24596 0.000 E’ 13a1’ → 11e’ 68.588a2” → 5e” 10.189.26948 0.000 A1” 1a2’ → 9a2” 58.788e’ → 4e” 39.109.27251 0.000 E” 10e’ → 11a2” 95.789.30057 0.000 E” 2e” → 2a2’ 47.488e’ → 9a2” 14.008e’ → 4e” 25.719.31790 0.000 A1’ 9e’ → 12e’ 76.999.33294 0.000 A2” 13a1’ → 9a2” 19.172e” → 11e’ 36.797e’ → 4e” 26.539.33312 0.000 E’ 9e’ → 12e’ 62.779.37018 0.000 A2’ 8e’ → 11e’ 89.33s9Table S4 TDDFT (BP86/QZ4P) singlet-triplet transitions of Fe(CO)5E (eV) f Symmetry Assignment %9e’ → 12e’ 10.149.37154 0.000 E’ 8e’ → 11e’ 87.129.38292 0.000 A1’ 8e’ → 11e’ 89.329e’ → 12e’ 10.359.42491 0.000 A2” 13a1’ → 9a2” 64.789.43319 0.000 E’ 8a2” → 5e” 25.952e” → 9a2” 17.4013a1’ → 11e’ 15.797a2” → 4e” 12.229.46698 0.000 E” 8e’ → 9a2” 31.632e” → 2a2’ 22.627e’ → 4e” 29.919.47270 0.000 E’ 7e’ → 11e’ 44.128a2” → 5e” 19.001e” → 4e” 16.889.49702 0.000 E” 8e’ → 9a2” 33.867e’ → 4e” 39.329.54262 0.000 A2” 7a2” → 14a1’ 85.759.56330 0.000 E’ 7a2” → 4e” 51.467e’ → 14a1’ 32.489.57784 0.000 A2’ 13a1’ → 2a2’ 83.859e’ → 12e’ 14.889.59796 0.000 A1’ 7a2” → 9a2” 38.041a2’ → 2a2’ 13.037e’ → 11e’ 17.749.60363 0.000 E’ 7e’ → 14a1’ 56.398a2” → 5e” 22.937a2” → 4e” 19.289.63833 0.000 A1” 2e” → 12e’ 51.577e’ → 4e” 36.359.65075 0.000 E” 7a2” → 11e’ 71.841e” → 14a1’ 10.919.66293 0.000 A1” 7e’ → 4e” 63.352e” → 12e’ 32.599.69348 0.000 E” 3e” → 17a1’ 99.549.70348 0.000 E” 2e” → 12e’ 79.787a2” → 11e’ 12.269.70843 0.000 E’ 1a2’ → 12e’ 56.728e’ → 2a2’ 39.129.72155 0.000 A2” 2e” → 12e’ 92.349.76476 0.000 A1’ 8e’ → 12e’ 67.521a2’ → 2a2’ 18.079.78156 0.000 E” 1e” → 14a1’ 81.937a2” → 11e’ 11.669.80169 0.000 E’ 1e” → 4e” 56.657e’ → 11e’ 24.949.82366 0.000 A2’ 7e’ → 11e’ 99.839.84326 0.000 E’ 13a1’ → 12e’ 46.088e’ → 12e’ 26.35s10Table S4 TDDFT (BP86/QZ4P) singlet-triplet transitions of Fe(CO)5E (eV) f Symmetry Assignment %9.84939 0.000 A1’ 7a2” → 9a2” 31.211e” → 4e” 50.217e’ → 11e’ 16.889.85111 0.000 A2’ 1e” → 4e” 100.09.88891 0.000 E’ 10e’ → 18a1’ 95.89s11

Supplementary information for: "Dissociative electron attachment and electronic excitation in Fe(CO)(5)"

https://cer.ihtm.bg.ac.rs/bitstream/123456789/4532/1/si2312-c8cp01387j1.pdf

Supplementary information for: "Dissociative electron attachment and electronic excitation in Fe(CO)(5)"

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