5. Bhattacharya A, Bernstein ER (2011) Nonadiabatic decomposition of gas-phase RDX through
conical intersections: an ONIOM-CASSCF study. J Phys Chem A 115:4135–4147
6. Bhattacharya A, Guo YQ, Bernstein ER (2010) Nonadiabatic reaction of energetic molecules.
Acc Chem Res 43:1476–1485
7. Borges I (2008) Excited electronic and ionized states of N,N-dimethylnitramine. Chem Phys
349:256–262
8. Borges I (2008) Excited electronic and ionized states of the nitramide molecule, H2NNO2,
studied by the symmetry adapted-cluster configuration method. Theoret Chem Acc 121:239–246
9. Borges I, Aquino AJ, Barbatti M, Lischka H (2009) The electronically excited states of
RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine): vertical excitations. Int J Quantum Chem
109:2348–2355
10. Borges I, Barbatti M, Aquino AJA, Lischka H (2012) Electronic spectra of nitroethylene. Int J
Quantum Chem 112:1225–1232
11. Borges I Jr (2014) Electronic and ionization spectra of 1,1-diamino-2,2-dinitroethylene, FOX-7.
J Mol Model 20:1–7
12. Cramer CJ (2004) Essentials of computational chemistry: theories and models. Wiley,
Chichester
13. de Souza GGB, Rocco MLM, Boechat-Roberty HM, Lucas CA, Borges I, Hollauer E (2001)
Valence electronic excitation of the SiF4 molecule: generalized oscillator strength for the 5t
(2)→ 6a(1) transition and ab initio calculation. J Phys B-Atomic Mol Opt Phys 34:1005–1017
14. Dewar MJS, Ritchie JP, Alster J (1985) Ground-state of molecules. 65. Thermolysis of
molecules containing NO2 groups. J Org Chem 50:1031–1036
15. Farrokhpour H, Fathi F (2011) Theoretical study of valance photoelectron spectra of
hypoxanthine, xanthine, and caffeine using direct symmetry-adapted cluster/configuration
interaction methodology. J Comput Chem 32:2479–2491
16. Farrokhpour H, Ghandehari M (2013) Photoelectron spectra of some important biological
molecules: symmetry-adapted-cluster configuration interaction study. J Phys Chem B
117:6027–6041
17. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR et al (2003)
Gaussian 03, Revision C 02, Gaussian Inc., Pittsburgh
18. Gilman JJ (1995) Chemical-reactions at detonation fronts in solids. Philos Mag B-Phys
Condens Matter Stat Mech Electron Opt Magn Prop 71:1057–1068
19. Gindulyte A, Massa L, Huang LL, Karle J (1999) Ab initio study of unimolecular
decomposition of nitroethylene. J Phys Chem A 103:11040–11044
20. Gonzalez L, Escudero D, Serrano-Andres L (2012) Progress and challenges in the calculation
of electronic excited states. ChemPhysChem 13:28–51
21. Guo YQ, Greenfield M, Bhattacharya A, Bernstein ER (2007) On the excited electronic state
dissociation of nitramine energetic materials and model systems. J Chem Phys 127:10
22. Harris LE (1973) Lower electronic states of nitrite and nitrate ion, nitromethane, nitramide,
nitric-acid, and nitrate esters. J Chem Phys 58:5615–5626
23. Hasegawa J, Miyahara T, Nakashima H, Nakatsuji H (2012) SAC-CI methodology applied to
molecular spectroscopy and photo-biology. In: Clementi E, Andre JM, McCammon JA (eds)
Theory and applications in computational chemistry: the first decade of the second
millennium, vol 1456. American Institute of Physics, Melville, pp 101–108
24. Hollas JM (1995) Modern spectroscopy, 2nd edn. Wiley, Chichester
25. Kandel RJ (1955) Appearance potential studies. 2. nitromethane. J Chem Phys 23:84–87
26. Koch H, Jorgensen P (1990) Coupled cluster response functions. J Chem Phys 93:3333–3344
27. Kuklja MM, Aduev BP, Aluker ED, Krasheninin VI, Krechetov AG, Mitrofanov AY (2001)
Role of electronic excitations in explosive decomposition of solids. J Appl Phys 89:4156–4166
28. Martin RL, Shirley DA (1976) Theory of core-level photoemission correlation state spectra.
J Chem Phys 64:3685–3689
29. Morita M, Yabushita S (2008) Calculations of photoionization cross-sections with
variationally optimized complex gaussian-type basis functions. Chem Phys 349:126–132
Photoionization Spectra and Ionization Potentials …
157
conical intersections: an ONIOM-CASSCF study. J Phys Chem A 115:4135–4147
6. Bhattacharya A, Guo YQ, Bernstein ER (2010) Nonadiabatic reaction of energetic molecules.
Acc Chem Res 43:1476–1485
7. Borges I (2008) Excited electronic and ionized states of N,N-dimethylnitramine. Chem Phys
349:256–262
8. Borges I (2008) Excited electronic and ionized states of the nitramide molecule, H2NNO2,
studied by the symmetry adapted-cluster configuration method. Theoret Chem Acc 121:239–246
9. Borges I, Aquino AJ, Barbatti M, Lischka H (2009) The electronically excited states of
RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine): vertical excitations. Int J Quantum Chem
109:2348–2355
10. Borges I, Barbatti M, Aquino AJA, Lischka H (2012) Electronic spectra of nitroethylene. Int J
Quantum Chem 112:1225–1232
11. Borges I Jr (2014) Electronic and ionization spectra of 1,1-diamino-2,2-dinitroethylene, FOX-7.
J Mol Model 20:1–7
12. Cramer CJ (2004) Essentials of computational chemistry: theories and models. Wiley,
Chichester
13. de Souza GGB, Rocco MLM, Boechat-Roberty HM, Lucas CA, Borges I, Hollauer E (2001)
Valence electronic excitation of the SiF4 molecule: generalized oscillator strength for the 5t
(2)→ 6a(1) transition and ab initio calculation. J Phys B-Atomic Mol Opt Phys 34:1005–1017
14. Dewar MJS, Ritchie JP, Alster J (1985) Ground-state of molecules. 65. Thermolysis of
molecules containing NO2 groups. J Org Chem 50:1031–1036
15. Farrokhpour H, Fathi F (2011) Theoretical study of valance photoelectron spectra of
hypoxanthine, xanthine, and caffeine using direct symmetry-adapted cluster/configuration
interaction methodology. J Comput Chem 32:2479–2491
16. Farrokhpour H, Ghandehari M (2013) Photoelectron spectra of some important biological
molecules: symmetry-adapted-cluster configuration interaction study. J Phys Chem B
117:6027–6041
17. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR et al (2003)
Gaussian 03, Revision C 02, Gaussian Inc., Pittsburgh
18. Gilman JJ (1995) Chemical-reactions at detonation fronts in solids. Philos Mag B-Phys
Condens Matter Stat Mech Electron Opt Magn Prop 71:1057–1068
19. Gindulyte A, Massa L, Huang LL, Karle J (1999) Ab initio study of unimolecular
decomposition of nitroethylene. J Phys Chem A 103:11040–11044
20. Gonzalez L, Escudero D, Serrano-Andres L (2012) Progress and challenges in the calculation
of electronic excited states. ChemPhysChem 13:28–51
21. Guo YQ, Greenfield M, Bhattacharya A, Bernstein ER (2007) On the excited electronic state
dissociation of nitramine energetic materials and model systems. J Chem Phys 127:10
22. Harris LE (1973) Lower electronic states of nitrite and nitrate ion, nitromethane, nitramide,
nitric-acid, and nitrate esters. J Chem Phys 58:5615–5626
23. Hasegawa J, Miyahara T, Nakashima H, Nakatsuji H (2012) SAC-CI methodology applied to
molecular spectroscopy and photo-biology. In: Clementi E, Andre JM, McCammon JA (eds)
Theory and applications in computational chemistry: the first decade of the second
millennium, vol 1456. American Institute of Physics, Melville, pp 101–108
24. Hollas JM (1995) Modern spectroscopy, 2nd edn. Wiley, Chichester
25. Kandel RJ (1955) Appearance potential studies. 2. nitromethane. J Chem Phys 23:84–87
26. Koch H, Jorgensen P (1990) Coupled cluster response functions. J Chem Phys 93:3333–3344
27. Kuklja MM, Aduev BP, Aluker ED, Krasheninin VI, Krechetov AG, Mitrofanov AY (2001)
Role of electronic excitations in explosive decomposition of solids. J Appl Phys 89:4156–4166
28. Martin RL, Shirley DA (1976) Theory of core-level photoemission correlation state spectra.
J Chem Phys 64:3685–3689
29. Morita M, Yabushita S (2008) Calculations of photoionization cross-sections with
variationally optimized complex gaussian-type basis functions. Chem Phys 349:126–132
Photoionization Spectra and Ionization Potentials …
157