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26 //
27 // Geant4 class G4ChemDissociationChannels
28 //
29 // Author H. Tran 16.12.2022
30 //
31
32 #include "G4ChemDissociationChannels.hh"
33
34 #include "G4DNAWaterDissociationDisplacer.hh"
35 #include "G4DNAWaterExcitationStructure.hh"
36 #include "G4Electron_aq.hh"
37 #include "G4H2.hh"
38 #include "G4H2O.hh"
39 #include "G4H2O2.hh"
40 #include "G4H3O.hh"
41 #include "G4Hydrogen.hh"
42 #include "G4MolecularConfiguration.hh"
43 #include "G4MoleculeTable.hh"
44 #include "G4OH.hh"
45 #include "G4PhysicalConstants.hh"
46 #include "G4SystemOfUnits.hh"
47 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
48 void G4ChemDissociationChannels::ConstructMolecule()
49 {
50 // Create the definition
51 G4H2O::Definition();
52 G4Hydrogen::Definition();
53 G4H3O::Definition();
54 G4OH::Definition();
55 G4Electron_aq::Definition();
56 G4H2O2::Definition();
57 G4H2::Definition();
58 auto G4OHm = new G4MoleculeDefinition("OH",/*mass*/ 17.00734 * g / Avogadro * c_squared,
59 2.8e-9 * (m * m / s), -1,
60 5, 0.958 * angstrom, // radius
61 2 // number of atoms
62 );
63
64 auto molTable = G4MoleculeTable::Instance();
65
66 molTable->CreateConfiguration("H3Op", G4H3O::Definition());
67 G4MolecularConfiguration* OHm =
68 molTable->CreateConfiguration("OHm", // just a tag to store and retrieve
69 // from G4MoleculeTable
70 G4OHm,
71 -1, // charge
72 5.0e-9 * (m2 / s));
73 OHm->SetMass(17.0079 * g / Avogadro * c_squared);
74 molTable->CreateConfiguration("°OH", G4OH::Definition());
75 molTable->CreateConfiguration("e_aq", G4Electron_aq::Definition());
76 molTable->CreateConfiguration("H", G4Hydrogen::Definition());
77 molTable->CreateConfiguration("H2", G4H2::Definition());
78 molTable->CreateConfiguration("H2O2", G4H2O2::Definition());
79 }
80
81 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
82
83 void G4ChemDissociationChannels::ConstructDissociationChannels()
84 {
85 //-----------------------------------
86 // Get the molecular configuration
87 auto molTable = G4MoleculeTable::Instance();
88 G4MolecularConfiguration* OH = molTable->GetConfiguration("°OH");
89 G4MolecularConfiguration* OHm = molTable->GetConfiguration("OHm");
90 G4MolecularConfiguration* e_aq = molTable->GetConfiguration("e_aq");
91 G4MolecularConfiguration* H2 = molTable->GetConfiguration("H2");
92 G4MolecularConfiguration* H3O = molTable->GetConfiguration("H3Op");
93 G4MolecularConfiguration* H = molTable->GetConfiguration("H");
94
95 //-------------------------------------
96 // Define the decay channels
97 G4MoleculeDefinition* water = G4H2O::Definition();
98 G4MolecularDissociationChannel* decCh1;
99 G4MolecularDissociationChannel* decCh2;
100
101 auto occ = new G4ElectronOccupancy(*(water->GetGroundStateElectronOccupancy()));
102
103 //////////////////////////////////////////////////////////
104 // EXCITATIONS //
105 //////////////////////////////////////////////////////////
106 G4DNAWaterExcitationStructure waterExcitation;
107 //--------------------------------------------------------
108 //---------------Excitation on the fifth layer------------
109
110 decCh1 = new G4MolecularDissociationChannel("A^1B_1_Relax");
111 decCh2 = new G4MolecularDissociationChannel("A^1B_1_DissociDecay");
112 // Decay 1 : OH + H
113 decCh1->SetEnergy(waterExcitation.ExcitationEnergy(0));
114 decCh1->SetProbability(0.35);
115 decCh1->SetDisplacementType(G4DNAWaterDissociationDisplacer::NoDisplacement);
116
117 decCh2->AddProduct(OH);
118 decCh2->AddProduct(H);
119 decCh2->SetProbability(0.65);
120 decCh2->SetDisplacementType(G4DNAWaterDissociationDisplacer::A1B1_DissociationDecay);
121
122 // water->AddExcitedState("A^1B_1");
123 occ->RemoveElectron(4, 1); // this is the transition form ground state to
124 occ->AddElectron(5, 1); // the first unoccupied orbital: A^1B_1
125
126 water->NewConfigurationWithElectronOccupancy("A^1B_1", *occ);
127 water->AddDecayChannel("A^1B_1", decCh1);
128 water->AddDecayChannel("A^1B_1", decCh2);
129
130 //--------------------------------------------------------
131 //---------------Excitation on the fourth layer-----------
132 decCh1 = new G4MolecularDissociationChannel("B^1A_1_Relax_Channel");
133 decCh2 = new G4MolecularDissociationChannel("B^1A_1_DissociDecay");
134 auto decCh3 = new G4MolecularDissociationChannel("B^1A_1_AutoIoni_Channel");
135
136 // Decay 1 : energy
137 decCh1->SetEnergy(waterExcitation.ExcitationEnergy(1));
138 decCh1->SetProbability(0.3);
139
140 // Decay 2 : 2OH + H_2
141 decCh2->AddProduct(H2);
142 decCh2->AddProduct(OH);
143 decCh2->AddProduct(OH);
144 decCh2->SetProbability(0.15);
145 decCh2->SetDisplacementType(G4DNAWaterDissociationDisplacer::B1A1_DissociationDecay);
146
147 // Decay 3 : OH + H_3Op + e_aq
148 decCh3->AddProduct(OH);
149 decCh3->AddProduct(H3O);
150 decCh3->AddProduct(e_aq);
151 decCh3->SetProbability(0.55);
152 decCh3->SetDisplacementType(G4DNAWaterDissociationDisplacer::AutoIonisation);
153
154 *occ = *(water->GetGroundStateElectronOccupancy());
155 occ->RemoveElectron(3); // this is the transition form ground state to
156 occ->AddElectron(5, 1); // the first unoccupied orbital: B^1A_1
157
158 water->NewConfigurationWithElectronOccupancy("B^1A_1", *occ);
159 water->AddDecayChannel("B^1A_1", decCh1);
160 water->AddDecayChannel("B^1A_1", decCh2);
161 water->AddDecayChannel("B^1A_1", decCh3);
162
163 //-------------------------------------------------------
164 //-------------------Excitation of 3rd layer-----------------
165 decCh1 = new G4MolecularDissociationChannel("Exc3rdLayer_AutoIoni_Channel");
166 decCh2 = new G4MolecularDissociationChannel("Exc3rdLayer_Relax_Channel");
167
168 // Decay channel 1 : : OH + H_3Op + e_aq
169 decCh1->AddProduct(OH);
170 decCh1->AddProduct(H3O);
171 decCh1->AddProduct(e_aq);
172
173 decCh1->SetProbability(0.5);
174 decCh1->SetDisplacementType(G4DNAWaterDissociationDisplacer::AutoIonisation);
175
176 // Decay channel 2 : energy
177 decCh2->SetEnergy(waterExcitation.ExcitationEnergy(2));
178 decCh2->SetProbability(0.5);
179
180 // Electronic configuration of this decay
181 *occ = *(water->GetGroundStateElectronOccupancy());
182 occ->RemoveElectron(2, 1);
183 occ->AddElectron(5, 1);
184
185 // Configure the water molecule
186 water->NewConfigurationWithElectronOccupancy("Exci3rdLayer", *occ);
187 water->AddDecayChannel("Exci3rdLayer", decCh1);
188 water->AddDecayChannel("Exci3rdLayer", decCh2);
189
190 //-------------------------------------------------------
191 //-------------------Excitation of 2nd layer-----------------
192 decCh1 = new G4MolecularDissociationChannel("Exc2ndLayer_AutoIoni_Channel");
193 decCh2 = new G4MolecularDissociationChannel("Exc2ndLayer_Relax_Channel");
194
195 // Decay Channel 1 : : OH + H_3Op + e_aq
196 decCh1->AddProduct(OH);
197 decCh1->AddProduct(H3O);
198 decCh1->AddProduct(e_aq);
199
200 decCh1->SetProbability(0.5);
201 decCh1->SetDisplacementType(G4DNAWaterDissociationDisplacer::AutoIonisation);
202
203 // Decay channel 2 : energy
204 decCh2->SetEnergy(waterExcitation.ExcitationEnergy(3));
205 decCh2->SetProbability(0.5);
206
207 *occ = *(water->GetGroundStateElectronOccupancy());
208 occ->RemoveElectron(1, 1);
209 occ->AddElectron(5, 1);
210
211 water->NewConfigurationWithElectronOccupancy("Exci2ndLayer", *occ);
212 water->AddDecayChannel("Exci2ndLayer", decCh1);
213 water->AddDecayChannel("Exci2ndLayer", decCh2);
214
215 //-------------------------------------------------------
216 //-------------------Excitation of 1st layer-----------------
217 decCh1 = new G4MolecularDissociationChannel("Exci1stLayer_AutoIoni_Channel");
218 decCh2 = new G4MolecularDissociationChannel("Exci1stLayer_Relax_Channel");
219
220 *occ = *(water->GetGroundStateElectronOccupancy());
221 occ->RemoveElectron(0, 1);
222 occ->AddElectron(5, 1);
223
224 // Decay Channel 1 : : OH + H_3Op + e_aq
225 decCh1->AddProduct(OH);
226 decCh1->AddProduct(H3O);
227 decCh1->AddProduct(e_aq);
228 decCh1->SetProbability(0.5);
229 decCh1->SetDisplacementType(G4DNAWaterDissociationDisplacer::AutoIonisation);
230
231 // Decay channel 2 : energy
232 decCh2->SetEnergy(waterExcitation.ExcitationEnergy(4));
233 decCh2->SetProbability(0.5);
234
235 water->NewConfigurationWithElectronOccupancy("Exci1stLayer", *occ);
236 water->AddDecayChannel("Exci1stLayer", decCh1);
237 water->AddDecayChannel("Exci1stLayer", decCh2);
238
239 /////////////////////////////////////////////////////////
240 // IONISATION //
241 /////////////////////////////////////////////////////////
242 //--------------------------------------------------------
243 //------------------- Ionisation -------------------------
244
245 decCh1 = new G4MolecularDissociationChannel("Ioni_Channel");
246
247 // Decay Channel 1 : : OH + H_3Op
248 decCh1->AddProduct(H3O);
249 decCh1->AddProduct(OH);
250 decCh1->SetProbability(1);
251 decCh1->SetDisplacementType(G4DNAWaterDissociationDisplacer::Ionisation_DissociationDecay);
252
253 *occ = *(water->GetGroundStateElectronOccupancy());
254 occ->RemoveElectron(4, 1);
255 // this is a ionized h2O with a hole in its last orbital
256 water->NewConfigurationWithElectronOccupancy("Ioni5", *occ);
257 water->AddDecayChannel("Ioni5", decCh1);
258
259 *occ = *(water->GetGroundStateElectronOccupancy());
260 occ->RemoveElectron(3, 1);
261 water->NewConfigurationWithElectronOccupancy("Ioni4", *occ);
262 water->AddDecayChannel("Ioni4", new G4MolecularDissociationChannel(*decCh1));
263
264 *occ = *(water->GetGroundStateElectronOccupancy());
265 occ->RemoveElectron(2, 1);
266 water->NewConfigurationWithElectronOccupancy("Ioni3", *occ);
267 water->AddDecayChannel("Ioni3", new G4MolecularDissociationChannel(*decCh1));
268
269 *occ = *(water->GetGroundStateElectronOccupancy());
270 occ->RemoveElectron(1, 1);
271 water->NewConfigurationWithElectronOccupancy("Ioni2", *occ);
272 water->AddDecayChannel("Ioni2", new G4MolecularDissociationChannel(*decCh1));
273
274 *occ = *(water->GetGroundStateElectronOccupancy());
275 occ->RemoveElectron(0, 1);
276 water->NewConfigurationWithElectronOccupancy("Ioni1", *occ);
277 water->AddDecayChannel("Ioni1", new G4MolecularDissociationChannel(*decCh1));
278
279 //////////////////////////////////////////////////////////
280 // Dissociative Attachment //
281 //////////////////////////////////////////////////////////
282 decCh1 = new G4MolecularDissociationChannel("DissociAttachment");
283
284 // Decay 1 : 2OH + H_2
285 decCh1->AddProduct(H2);
286 decCh1->AddProduct(OHm);
287 decCh1->AddProduct(OH);
288 decCh1->SetProbability(1);
289 decCh1->SetDisplacementType(G4DNAWaterDissociationDisplacer::DissociativeAttachment);
290
291 *occ = *(water->GetGroundStateElectronOccupancy());
292 occ->AddElectron(5, 1); // H_2O^-
293 water->NewConfigurationWithElectronOccupancy("DissociAttachment", *occ);
294 water->AddDecayChannel("DissociAttachment", decCh1);
295
296 //////////////////////////////////////////////////////////
297 // Electron-hole recombination //
298 //////////////////////////////////////////////////////////
299 decCh1 = new G4MolecularDissociationChannel("H2Ovib_DissociDecay1");
300 decCh2 = new G4MolecularDissociationChannel("H2Ovib_DissociDecay2");
301 decCh3 = new G4MolecularDissociationChannel("H2Ovib_DissociDecay3");
302
303 // Decay 1 : 2OH + H_2
304 decCh1->AddProduct(H2);
305 decCh1->AddProduct(OH);
306 decCh1->AddProduct(OH);
307 decCh1->SetProbability(0.15);
308 decCh1->SetDisplacementType(G4DNAWaterDissociationDisplacer::B1A1_DissociationDecay);
309
310 // Decay 2 : OH + H
311 decCh2->AddProduct(OH);
312 decCh2->AddProduct(H);
313 decCh2->SetProbability(0.55);
314 decCh2->SetDisplacementType(G4DNAWaterDissociationDisplacer::A1B1_DissociationDecay);
315
316 // Decay 3 : relaxation
317 decCh3->SetProbability(0.30);
318
319 const auto pH2Ovib = G4H2O::Definition()->NewConfiguration("H2Ovib");
320 water->AddDecayChannel(pH2Ovib, decCh1);
321 water->AddDecayChannel(pH2Ovib, decCh2);
322 water->AddDecayChannel(pH2Ovib, decCh3);
323
324 delete occ;
325 }