3-state linear vibronic coupling (LVC) model as applied in PRL manuscript "Phonon-driven ultrafast exciton dissociation at donor-acceptor polymer heterojunctions", by H. Tamura, J. G. S. Ramon, E. R. Bittner and I. Burghardt. _____________________________________________________________________________ Parameters for the 3-state 28-mode LVC model of Eq. (1), with 1 = CT (charge transfer state) 2 = XT (exciton state) 3 = IS (intermediate state) _____________________________________________________________________________ Eclipsed interface configuration _____________________________________________________________________________ constant diagonal energy shifts [eV], see "C" matrix of Eq. (1): e1 = 2.019 , ev e2 = 2.306 , ev e3 = 2.219 , ev Phonon mode frequencies [eV]: _____________________________________________________________________________ w1 = 0.01144611, ev w2 = 0.01150536, ev w3 = 0.01154492, ev w4 = 0.01169715, ev w5 = 0.01175701, ev w6 = 0.01188620, ev w7 = 0.01209231, ev w8 = 0.01209231, ev w9 = 0.01229497, ev w10 = 0.01241856, ev w11 = 0.01247496, ev w12 = 0.01261598, ev w13 = 0.01265206, ev w14 = 0.01270569, ev w15 = 0.18393061, ev w16 = 0.18484028, ev w17 = 0.18544766, ev w18 = 0.18778610, ev w19 = 0.18870597, ev w20 = 0.19069189, ev w21 = 0.19386208, ev w22 = 0.19386208, ev w23 = 0.19698126, ev w24 = 0.19888456, ev w25 = 0.19975333, ev w26 = 0.20192617, ev w27 = 0.20248231, ev w28 = 0.20330898, ev Diagonal couplings kappa [eV] (1st index=el. state, 2nd index=phonon mode) _____________________________________________________________________________ kb1_01 = -0.00332713, ev kb1_02 = 0.00217007, ev kb1_03 = 0.00000000, ev kb1_04 = 0.00160093, ev kb1_05 = 0.00000000, ev kb1_06 = 0.00000000, ev kb1_07 = 0.00119284, ev kb1_08 = 0.00391633, ev kb1_09 = 0.00000000, ev kb1_10 = 0.00000000, ev kb1_11 = -0.00894131, ev kb1_12 = 0.00000000, ev kb1_13 = 0.02061860, ev kb1_14 = 0.02034768, ev kb1_15 = -0.02057293, ev kb1_16 = 0.01341994, ev kb1_17 = 0.00000000, ev kb1_18 = 0.00990389, ev kb1_19 = 0.00000000, ev kb1_20 = 0.00000000, ev kb1_21 = 0.02424445, ev kb1_22 = 0.00738429, ev kb1_23 = 0.00000000, ev kb1_24 = 0.00000000, ev kb1_25 = -0.05538603, ev kb1_26 = 0.00000000, ev kb1_27 = 0.12775305, ev kb1_28 = 0.12608429, ev kb2_01 = -0.00039589, ev kb2_02 = 0.00034682, ev kb2_03 = 0.00000000, ev kb2_04 = 0.00018759, ev kb2_05 = 0.00000000, ev kb2_06 = 0.00000000, ev kb2_07 = -0.00064711, ev kb2_08 = -0.00001678, ev kb2_09 = 0.00000000, ev kb2_10 = 0.00000000, ev kb2_11 = -0.00820776, ev kb2_12 = 0.00000000, ev kb2_13 = 0.00025340, ev kb2_14 = 0.03060897, ev kb2_15 = -0.00244796, ev kb2_16 = 0.00214482, ev kb2_17 = 0.00000000, ev kb2_18 = 0.00116054, ev kb2_19 = 0.00000000, ev kb2_20 = 0.00000000, ev kb2_21 = -0.00010391, ev kb2_22 = -0.00400606, ev kb2_23 = 0.00000000, ev kb2_24 = 0.00000000, ev kb2_25 = -0.05084212, ev kb2_26 = 0.00000000, ev kb2_27 = 0.00157007, ev kb2_28 = 0.18966841, ev kb3_01 = -0.00336925, ev kb3_02 = 0.00311241, ev kb3_03 = 0.00000000, ev kb3_04 = 0.00143180, ev kb3_05 = 0.00000000, ev kb3_06 = 0.00000000, ev kb3_07 = -0.00452962, ev kb3_08 = 0.00017301, ev kb3_09 = 0.00000000, ev kb3_10 = 0.00000000, ev kb3_11 = 0.00161104, ev kb3_12 = 0.00000000, ev kb3_13 = 0.01818361, ev kb3_14 = 0.01705209, ev kb3_15 = -0.02083330, ev kb3_16 = 0.01924741, ev kb3_17 = 0.00000000, ev kb3_18 = 0.00885754, ev kb3_19 = 0.00000000, ev kb3_20 = 0.00000000, ev kb3_21 = 0.00107115, ev kb3_22 = -0.02804133, ev kb3_23 = 0.00000000, ev kb3_24 = 0.00000000, ev kb3_25 = 0.00997938, ev kb3_26 = 0.00000000, ev kb3_27 = 0.11266596, ev kb3_28 = 0.10566330, ev Off-diagonal couplings lambda [eV] (1st pair of indices=el. states, 2nd index=phonon mode) _____________________________________________________________________________ l12_01 = -0.00077459, ev l12_02 = 0.00062193, ev l12_03 = -0.00000854, ev l12_04 = 0.00038371, ev l12_05 = 0.00004004, ev l12_06 = 0.00000417, ev l12_07 = 0.00018175, ev l12_08 = 0.00118049, ev l12_09 = -0.00006449, ev l12_10 = -0.00005871, ev l12_11 = 0.00061748, ev l12_12 = -0.00009413, ev l12_13 = 0.00492332, ev l12_14 = -0.00326016, ev l12_15 = -0.00478954, ev l12_16 = 0.00384603, ev l12_17 = -0.00005271, ev l12_18 = 0.00237366, ev l12_19 = 0.00024766, ev l12_20 = 0.00002589, ev l12_21 = 0.00730807, ev l12_22 = 0.00112516, ev l12_23 = -0.00039947, ev l12_24 = -0.00036368, ev l12_25 = 0.00382497, ev l12_26 = -0.00058313, ev l12_27 = 0.03050492, ev l12_28 = -0.02020161, ev l13_01 = -0.00003359, ev l13_02 = -0.00003484, ev l13_03 = 0.00249109, ev l13_04 = 0.00018598, ev l13_05 = 0.00374081, ev l13_06 = 0.00373031, ev l13_07 = -0.00039893, ev l13_08 = 0.00058116, ev l13_09 = -0.00876780, ev l13_10 = 0.00919365, ev l13_11 = 0.00130805, ev l13_12 = -0.01242234, ev l13_13 = 0.00163915, ev l13_14 = -0.00269338, ev l13_15 = -0.00020757, ev l13_16 = -0.00021540, ev l13_17 = 0.01540635, ev l13_18 = 0.00115045, ev l13_19 = 0.02314435, ev l13_20 = 0.02308480, ev l13_21 = 0.00359783, ev l13_22 = -0.00246965, ev l13_23 = -0.05429594, ev l13_24 = 0.05694412, ev l13_25 = 0.00810249, ev l13_26 = -0.07696509, ev l13_27 = 0.01015638, ev l13_28 = -0.01668952, ev l23_01 = 0.00001619, ev l23_02 = -0.00002947, ev l23_03 = 0.00040584, ev l23_04 = -0.00005831, ev l23_05 = 0.00093092, ev l23_06 = 0.00063641, ev l23_07 = 0.00008889, ev l23_08 = -0.00009137, ev l23_09 = 0.00118163, ev l23_10 = 0.00172227, ev l23_11 = -0.00032691, ev l23_12 = 0.00370533, ev l23_13 = -0.00064806, ev l23_14 = 0.00074223, ev l23_15 = 0.00010015, ev l23_16 = -0.00018220, ev l23_17 = 0.00250985, ev l23_18 = -0.00036064, ev l23_19 = 0.00575960, ev l23_20 = 0.00393839, ev l23_21 = -0.00056560, ev l23_22 = 0.00055024, ev l23_23 = 0.00731757, ev l23_24 = 0.01066755, ev l23_25 = -0.00202492, ev l23_26 = 0.02295700, ev l23_27 = -0.00401524, ev l23_28 = 0.00459921, ev _____________________________________________________________________________ Staggered interface configuration _____________________________________________________________________________ constant diagonal energy shifts [eV], see "C" matrix of Eq. (1) e1 = 2.046 , ev e2 = 2.260 , ev e3 = 2.243 , ev Phonon mode frequencies [eV]: _____________________________________________________________________________ w1 = 0.01144611, ev w2 = 0.01150536, ev w3 = 0.01154492, ev w4 = 0.01169715, ev w5 = 0.01175701, ev w6 = 0.01188620, ev w7 = 0.01209231, ev w8 = 0.01209231, ev w9 = 0.01229497, ev w10 = 0.01241856, ev w11 = 0.01247496, ev w12 = 0.01261598, ev w13 = 0.01265206, ev w14 = 0.01270569, ev w15 = 0.18393061, ev w16 = 0.18484028, ev w17 = 0.18544766, ev w18 = 0.18778610, ev w19 = 0.18870597, ev w20 = 0.19069189, ev w21 = 0.19386208, ev w22 = 0.19386208, ev w23 = 0.19698126, ev w24 = 0.19888456, ev w25 = 0.19975333, ev w26 = 0.20192617, ev w27 = 0.20248231, ev w28 = 0.20330898, ev Diagonal couplings kappa [eV] (1st index=el. state, 2nd index=phonon mode) _____________________________________________________________________________ kb1_01 = -0.00340856, ev kb1_02 = 0.00235004, ev kb1_03 = 0.00145375, ev kb1_04 = 0.00124168, ev kb1_05 = -0.00029628, ev kb1_06 = 0.00139725, ev kb1_07 = 0.00001553, ev kb1_08 = 0.00395675, ev kb1_09 = -0.00386169, ev kb1_10 = -0.00073039, ev kb1_11 = -0.00556816, ev kb1_12 = -0.00671764, ev kb1_13 = 0.02011485, ev kb1_14 = 0.01755036, ev kb1_15 = -0.02107651, ev kb1_16 = 0.01453300, ev kb1_17 = 0.00899089, ev kb1_18 = 0.00768134, ev kb1_19 = -0.00183313, ev kb1_20 = 0.00864672, ev kb1_21 = 0.02449476, ev kb1_22 = 0.00009596, ev kb1_23 = -0.02391415, ev kb1_24 = -0.00452387, ev kb1_25 = -0.03449137, ev kb1_26 = -0.04162049, ev kb1_27 = 0.12463180, ev kb1_28 = 0.10875072, ev kb2_01 = -0.00017270, ev kb2_02 = -0.00008393, ev kb2_03 = 0.00001194, ev kb2_04 = 0.00001224, ev kb2_05 = 0.00007640, ev kb2_06 = -0.00000632, ev kb2_07 = -0.00015757, ev kb2_08 = -0.00000089, ev kb2_09 = -0.00000424, ev kb2_10 = 0.00012875, ev kb2_11 = -0.00949457, ev kb2_12 = -0.00004906, ev kb2_13 = -0.00011954, ev kb2_14 = 0.03232447, ev kb2_15 = -0.00106804, ev kb2_16 = -0.00051915, ev kb2_17 = 0.00007370, ev kb2_18 = 0.00007569, ev kb2_19 = 0.00047263, ev kb2_20 = -0.00003910, ev kb2_21 = -0.00000548, ev kb2_22 = -0.00097547, ev kb2_23 = -0.00002619, ev kb2_24 = 0.00079739, ev kb2_25 = -0.05881296, ev kb2_26 = -0.00030413, ev kb2_27 = -0.00074080, ev kb2_28 = 0.20029840, ev kb3_01 = -0.00332815, ev kb3_02 = 0.00347074, ev kb3_03 = 0.00014729, ev kb3_04 = -0.00093963, ev kb3_05 = -0.00026034, ev kb3_06 = -0.00444384, ev kb3_07 = -0.00205051, ev kb3_08 = 0.00054770, ev kb3_09 = 0.00602070, ev kb3_10 = -0.00113719, ev kb3_11 = 0.00276052, ev kb3_12 = -0.00049286, ev kb3_13 = 0.01832443, ev kb3_14 = 0.01423401, ev kb3_15 = -0.02057917, ev kb3_16 = 0.02146333, ev kb3_17 = 0.00091084, ev kb3_18 = -0.00581279, ev kb3_19 = -0.00161083, ev kb3_20 = -0.02750052, ev kb3_21 = 0.00339057, ev kb3_22 = -0.01269399, ev kb3_23 = 0.03728401, ev kb3_24 = -0.00704344, ev kb3_25 = 0.01709964, ev kb3_26 = -0.00305357, ev kb3_27 = 0.11353848, ev kb3_28 = 0.08820092, ev Off-diagonal couplings lambda [eV] (1st pair of indices=el. states, 2nd index=phonon mode) _____________________________________________________________________________ l12_01 = 0.00017176, ev l12_02 = 0.00000295, ev l12_03 = 0.00001804, ev l12_04 = -0.00016565, ev l12_05 = 0.00006973, ev l12_06 = -0.00004774, ev l12_07 = 0.00002203, ev l12_08 = -0.00015105, ev l12_09 = -0.00008523, ev l12_10 = 0.00017296, ev l12_11 = -0.00001064, ev l12_12 = -0.00035132, ev l12_13 = -0.00046437, ev l12_14 = 0.00045272, ev l12_15 = 0.00106206, ev l12_16 = 0.00001830, ev l12_17 = 0.00011146, ev l12_18 = -0.00102483, ev l12_19 = 0.00043153, ev l12_20 = -0.00029557, ev l12_21 = -0.00093517, ev l12_22 = 0.00013626, ev l12_23 = -0.00052790, ev l12_24 = 0.00107134, ev l12_25 = -0.00006582, ev l12_26 = -0.00217659, ev l12_27 = -0.00287728, ev l12_28 = 0.00280536, ev l13_01 = -0.00017765, ev l13_02 = 0.00016209, ev l13_03 = -0.00221015, ev l13_04 = 0.00099727, ev l13_05 = -0.00352052, ev l13_06 = -0.00093482, ev l13_07 = 0.00255535, ev l13_08 = -0.00104185, ev l13_09 = 0.00361676, ev l13_10 = -0.00828005, ev l13_11 = -0.00720970, ev l13_12 = 0.00907241, ev l13_13 = -0.00192433, ev l13_14 = 0.00465799, ev l13_15 = -0.00109847, ev l13_16 = 0.00100248, ev l13_17 = -0.01366886, ev l13_18 = 0.00616945, ev l13_19 = -0.02178144, ev l13_20 = -0.00578516, ev l13_21 = -0.00644967, ev l13_22 = 0.01581917, ev l13_23 = 0.02239731, ev l13_24 = -0.05128534, ev l13_25 = -0.04465974, ev l13_26 = 0.05620981, ev l13_27 = -0.01192318, ev l13_28 = 0.02886322, ev l23_01 = 0.00005513, ev l23_02 = -0.00021946, ev l23_03 = 0.00003154, ev l23_04 = 0.00007778, ev l23_05 = 0.00021120, ev l23_06 = 0.00018568, ev l23_07 = 0.00006129, ev l23_08 = -0.00005052, ev l23_09 = -0.00002554, ev l23_10 = 0.00039579, ev l23_11 = -0.00051307, ev l23_12 = 0.00048242, ev l23_13 = -0.00092509, ev l23_14 = 0.00070261, ev l23_15 = 0.00034075, ev l23_16 = -0.00135721, ev l23_17 = 0.00019512, ev l23_18 = 0.00048121, ev l23_19 = 0.00130660, ev l23_20 = 0.00114910, ev l23_21 = -0.00031282, ev l23_22 = 0.00037944, ev l23_23 = -0.00015823, ev l23_24 = 0.00245151, ev l23_25 = -0.00317806, ev l23_26 = 0.00298903, ev l23_27 = -0.00573193, ev l23_28 = 0.00435366, ev