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Volumn 17, Issue 5, 2015, Pages 3316-3325

Ab initio multiple cloning simulations of pyrrole photodissociation: TKER spectra and velocity map imaging

Author keywords

[No Author keywords available]

Indexed keywords

PYRROLE DERIVATIVE;

EID: 84921666639     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/c4cp04571h     Document Type: Article
Times cited : (73)

References (47)
  • 1
    • 84884692333 scopus 로고    scopus 로고
    • Probing ultrafast dynamics in photoexcited pyrrole: Timescales for (1)pi sigma∗ mediated H-atom elimination
    • (a) G. M. Roberts, C. A. Williams, H. Yu, A. S. Chatterley, J. D. Young, S. Ullrich and V. G. Stavros, Probing ultrafast dynamics in photoexcited pyrrole: timescales for (1)pi sigma∗ mediated H-atom elimination, Faraday Discuss., 2013, 163, 95-116;
    • (2013) Faraday Discuss , vol.163 , pp. 95-116
    • Roberts, G.M.1    Williams, C.A.2    Yu, H.3    Chatterley, A.S.4    Young, J.D.5    Ullrich, S.6    Stavros, V.G.7
  • 2
    • 5644242050 scopus 로고    scopus 로고
    • Photodissociation dynamics of pyrrole: Evidence for mode specific dynamics from conical intersections
    • (b) J. Wei, J. Riedel, A. Kuczmann, F. Renth and F. Temps, Photodissociation dynamics of pyrrole: Evidence for mode specific dynamics from conical intersections, Faraday Discuss., 2004, 127, 267-282;
    • (2004) Faraday Discuss , vol.127 , pp. 267-282
    • Wei, J.1    Riedel, J.2    Kuczmann, A.3    Renth, F.4    Temps, F.5
  • 4
    • 0034666103 scopus 로고    scopus 로고
    • Conical intersections induced by repulsive (1)pi sigma∗ states in planar organic molecules: Malonaldehyde, pyrrole and chlorobenzene as photochemical model systems
    • (a) A. L. Sobolewski and W. Domcke, Conical intersections induced by repulsive (1)pi sigma∗ states in planar organic molecules: malonaldehyde, pyrrole and chlorobenzene as photochemical model systems, Chem. Phys., 2000, 259(2-3), 181-191;
    • (2000) Chem. Phys. , vol.259 , Issue.2-3 , pp. 181-191
    • Sobolewski, A.L.1    Domcke, W.2
  • 5
    • 0036202338 scopus 로고    scopus 로고
    • Excited-state hydrogen detachment and hydrogen transfer driven by repulsive (1)pi sigma∗ states: A new paradigm for nonradiative decay in aromatic biomolecules
    • (b) A. L. Sobolewski, W. Domcke, C. Dedonder-Lardeux and C. Jouvet, Excited-state hydrogen detachment and hydrogen transfer driven by repulsive (1)pi sigma∗ states: A new paradigm for nonradiative decay in aromatic biomolecules, Phys. Chem. Chem. Phys., 2002, 4(7), 1093-1100;
    • (2002) Phys. Chem. Chem. Phys. , vol.4 , Issue.7 , pp. 1093-1100
    • Sobolewski, A.L.1    Domcke, W.2    Dedonder-Lardeux, C.3    Jouvet, C.4
  • 6
    • 34447619686 scopus 로고    scopus 로고
    • Photoinduced multi-mode quantum dynamics of pyrrole at the (1)pi sigma∗-S-0 conical intersections
    • (c) Z. Lan, A. Dupays, V. Vallet, S. Mahapatra and W. Domcke, Photoinduced multi-mode quantum dynamics of pyrrole at the (1)pi sigma∗-S-0 conical intersections, J. Photochem. Photobiol., A, 2007, 190(2-3), 177-189;
    • (2007) J. Photochem. Photobiol., A , vol.190 , Issue.2-3 , pp. 177-189
    • Lan, Z.1    Dupays, A.2    Vallet, V.3    Mahapatra, S.4    Domcke, W.5
  • 7
    • 26944472380 scopus 로고    scopus 로고
    • Photochemistry of pyrrole: Time-dependent quantum wave-packet description of the dynamics at the (1)pi sigma(∗)-S-0 conical intersections
    • (d) V. Vallet, Z. G. Lan, S. Mahapatra, A. L. Sobolewski and W. Domcke, Photochemistry of pyrrole: Time-dependent quantum wave-packet description of the dynamics at the (1)pi sigma(∗)-S-0 conical intersections, J. Chem. Phys., 2005, 123(14), 144307;
    • (2005) J. Chem. Phys. , vol.123 , Issue.14 , pp. 144307
    • Vallet, V.1    Lan, Z.G.2    Mahapatra, S.3    Sobolewski, A.L.4    Domcke, W.5
  • 8
    • 78650646212 scopus 로고    scopus 로고
    • Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy
    • (e) M. Barbatti, J. Pittner, M. Pederzoli, U. Werner, R. Mitric, V. Bonacic-Koutecky and H. Lischka, Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy, Chem. Phys., 2010, 375(1-2), 26-34;
    • (2010) Chem. Phys. , vol.375 , Issue.1-2 , pp. 26-34
    • Barbatti, M.1    Pittner, J.2    Pederzoli, M.3    Werner, U.4    Mitric, R.5    Bonacic-Koutecky, V.6    Lischka, H.7
  • 9
    • 5644279113 scopus 로고    scopus 로고
    • Time-dependent quantum wave-packet description of the 1[small pi][sigma]∗ photochemistry of pyrrole
    • (f) V. Vallet, Z. Lan, S. Mahapatra, A. L. Sobolewski and W. Domcke, Time-dependent quantum wave-packet description of the 1[small pi][sigma]∗ photochemistry of pyrrole, Faraday Discuss., 2004, 127, 283-293;
    • (2004) Faraday Discuss , vol.127 , pp. 283-293
    • Vallet, V.1    Lan, Z.2    Mahapatra, S.3    Sobolewski, A.L.4    Domcke, W.5
  • 10
    • 20544433844 scopus 로고    scopus 로고
    • Time-dependent quantum wave-packet description of the [sup 1] pi sigma[sup ∗] photochemistry of phenol
    • (g) Z. Lan, W. Domcke, V. Vallet, A. L. Sobolewski and S. Mahapatra, Time-dependent quantum wave-packet description of the [sup 1] pi sigma[sup ∗] photochemistry of phenol, J. Chem. Phys., 2005, 122(22), 224315;
    • (2005) J. Chem. Phys. , vol.122 , Issue.22 , pp. 224315
    • Lan, Z.1    Domcke, W.2    Vallet, V.3    Sobolewski, A.L.4    Mahapatra, S.5
  • 11
    • 68949185026 scopus 로고    scopus 로고
    • Excited Electronic States and Nonadiabatic Effects in Contemporary Chemical Dynamics
    • (h) S. Mahapatra, Excited Electronic States and Nonadiabatic Effects in Contemporary Chemical Dynamics, Acc. Chem. Res., 2009, 42(8), 1004-1015.
    • (2009) Acc. Chem. Res. , vol.42 , Issue.8 , pp. 1004-1015
    • Mahapatra, S.1
  • 12
    • 33745158285 scopus 로고    scopus 로고
    • The role of pi sigma∗ excited states in the photodissociation of heteroaromatic molecules
    • (a) M. N. R. Ashfold, B. Cronin, A. L. Devine, R. N. Dixon and M. G. D. Nix, The role of pi sigma∗ excited states in the photodissociation of heteroaromatic molecules, Science, 2006, 312(5780), 1637-1640;
    • (2006) Science , vol.312 , Issue.5780 , pp. 1637-1640
    • Ashfold, M.N.R.1    Cronin, B.2    Devine, A.L.3    Dixon, R.N.4    Nix, M.G.D.5
  • 13
    • 51349137137 scopus 로고    scopus 로고
    • Exploring nuclear motion through conical intersections in the UV photodissociation of phenols and thiophenol
    • (b) M. N. R. Ashfold, A. L. Devine, R. N. Dixon, G. A. King, M. G. D. Nix and T. A. A. Oliver, Exploring nuclear motion through conical intersections in the UV photodissociation of phenols and thiophenol, Proc. Natl. Acad. Sci. U. S. A., 2008, 105(35), 12701-12706;
    • (2008) Proc. Natl. Acad. Sci. U. S. A. , vol.105 , Issue.35 , pp. 12701-12706
    • Ashfold, M.N.R.1    Devine, A.L.2    Dixon, R.N.3    King, G.A.4    Nix, M.G.D.5    Oliver, T.A.A.6
  • 15
    • 33749454532 scopus 로고    scopus 로고
    • High resolution photofragment translational spectroscopy studies of the near ultraviolet photolysis of imidazole
    • (d) A. L. Devine, B. Cronin, M. G. D. Nix and M. N. R. Ashfold, High resolution photofragment translational spectroscopy studies of the near ultraviolet photolysis of imidazole, J. Chem. Phys., 2006, 125(18), 184302;
    • (2006) J. Chem. Phys. , vol.125 , Issue.18 , pp. 184302
    • Devine, A.L.1    Cronin, B.2    Nix, M.G.D.3    Ashfold, M.N.R.4
  • 16
    • 76749140539 scopus 로고    scopus 로고
    • Exploring the mechanisms of H atom loss in simple azoles: Ultraviolet photolysis of pyrazole and triazole
    • (e) G. A. King, T. A. A. Oliver, M. G. D. Nix and M. N. R. Ashfold, Exploring the mechanisms of H atom loss in simple azoles: Ultraviolet photolysis of pyrazole and triazole, J. Chem. Phys., 2010, 132(6), 064305;
    • (2010) J. Chem. Phys. , vol.132 , Issue.6 , pp. 064305
    • King, G.A.1    Oliver, T.A.A.2    Nix, M.G.D.3    Ashfold, M.N.R.4
  • 17
    • 34047137219 scopus 로고    scopus 로고
    • Ultraviolet photolysis of adenine: Dissociation via the (1)pi sigma(∗) state
    • (f) M. G. D. Nix, A. L. Devine, B. Cronin and M. N. R. Ashfold, Ultraviolet photolysis of adenine: Dissociation via the (1)pi sigma(∗) state, J. Chem. Phys., 2007, 126(12), 124312;
    • (2007) J. Chem. Phys. , vol.126 , Issue.12 , pp. 124312
    • Nix, M.G.D.1    Devine, A.L.2    Cronin, B.3    Ashfold, M.N.R.4
  • 18
    • 33749454532 scopus 로고    scopus 로고
    • High resolution photofragment translational spectroscopy studies of the near ultraviolet photolysis of phenol
    • (g) M. G. D. Nix, A. L. Devine, B. Cronin, R. N. Dixon and M. N. R. Ashfold, High resolution photofragment translational spectroscopy studies of the near ultraviolet photolysis of phenol, J. Chem. Phys., 2006, 125(13), 133318;
    • (2006) J. Chem. Phys. , vol.125 , Issue.13 , pp. 133318
    • Nix, M.G.D.1    Devine, A.L.2    Cronin, B.3    Dixon, R.N.4    Ashfold, M.N.R.5
  • 19
    • 43049183130 scopus 로고    scopus 로고
    • UV photodissociation of N-methylpyrrole: The role of (1)pi sigma∗ states in non-hydride heteroaromatic systems
    • (h) A. G. Sage, M. G. D. Nix and M. N. R. Ashfold, UV photodissociation of N-methylpyrrole: The role of (1)pi sigma∗ states in non-hydride heteroaromatic systems, Chem. Phys., 2008, 347(1-3), 300-308;
    • (2008) Chem. Phys. , vol.347 , Issue.1-3 , pp. 300-308
    • Sage, A.G.1    Nix, M.G.D.2    Ashfold, M.N.R.3
  • 21
    • 9444290794 scopus 로고    scopus 로고
    • High resolution photofragment translational spectroscopy studies of the near ultraviolet photolysis of pyrrole
    • (a) B. Cronin, M. G. D. Nix, R. H. Qadiri and M. N. R. Ashfold, High resolution photofragment translational spectroscopy studies of the near ultraviolet photolysis of pyrrole, Phys. Chem. Chem. Phys., 2004, 6(21), 5031-5041;
    • (2004) Phys. Chem. Chem. Phys. , vol.6 , Issue.21 , pp. 5031-5041
    • Cronin, B.1    Nix, M.G.D.2    Qadiri, R.H.3    Ashfold, M.N.R.4
  • 23
    • 21844524872 scopus 로고
    • The Ultraviolet Photodissociation Dynamics of Pyrrole
    • D. A. Blank, S. W. North and Y. T. Lee, The Ultraviolet Photodissociation Dynamics of Pyrrole, Chem. Phys., 1994, 187(1-2), 35-47.
    • (1994) Chem. Phys. , vol.187 , Issue.1-2 , pp. 35-47
    • Blank, D.A.1    North, S.W.2    Lee, Y.T.3
  • 24
    • 84861878148 scopus 로고    scopus 로고
    • Investigation of multiple electronic excited state relaxation pathways following 200 nm photolysis of gas-phase imidazole
    • H. Yu, N. L. Evans, V. G. Stavros and S. Ullrich, Investigation of multiple electronic excited state relaxation pathways following 200 nm photolysis of gas-phase imidazole, Phys. Chem. Chem. Phys., 2012, 14 (18), 6266-6272.
    • (2012) Phys. Chem. Chem. Phys. , vol.14 , Issue.18 , pp. 6266-6272
    • Yu, H.1    Evans, N.L.2    Stavros, V.G.3    Ullrich, S.4
  • 26
    • 84884138083 scopus 로고    scopus 로고
    • Simulation of ultrafast photodynamics of pyrrole with a multiconfigurational Ehrenfest method
    • K. Saita, M. G. D. Nix and D. V. Shalashilin, Simulation of ultrafast photodynamics of pyrrole with a multiconfigurational Ehrenfest method, Phys. Chem. Chem. Phys., 2013, 15(38), 16227-16235.
    • (2013) Phys. Chem. Chem. Phys. , vol.15 , Issue.38 , pp. 16227-16235
    • Saita, K.1    Nix, M.G.D.2    Shalashilin, D.V.3
  • 27
    • 84871187262 scopus 로고    scopus 로고
    • On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method
    • (a) K. Saita and D. V. Shalashilin, On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method, J. Chem. Phys., 2012, 137(22), 22A506;
    • (2012) J. Chem. Phys. , vol.137 , Issue.22 , pp. 22A506
    • Saita, K.1    Shalashilin, D.V.2
  • 28
    • 80054978945 scopus 로고    scopus 로고
    • Multiconfigurational Ehrenfest approach to quantum coherent dynamics in large molecular systems
    • (b) D. V. Shalashilin, Multiconfigurational Ehrenfest approach to quantum coherent dynamics in large molecular systems, Faraday Discuss., 2011, 153, 105-116;
    • (2011) Faraday Discuss , vol.153 , pp. 105-116
    • Shalashilin, D.V.1
  • 29
    • 77954192269 scopus 로고    scopus 로고
    • Nonadiabatic dynamics with the help of multiconfigurational Ehrenfest method: Improved theory and fully quantum 24D simulation of pyrazine
    • (c) D. V. Shalashilin, Nonadiabatic dynamics with the help of multiconfigurational Ehrenfest method: Improved theory and fully quantum 24D simulation of pyrazine, J. Chem. Phys., 2010, 132(24), 244111;
    • (2010) J. Chem. Phys. , vol.132 , Issue.24 , pp. 244111
    • Shalashilin, D.V.1
  • 30
    • 67650493572 scopus 로고    scopus 로고
    • Quantum mechanics with the basis set guided by Ehrenfest trajectories: Theory and application to spinboson model
    • (d) D. V. Shalashilin, Quantum mechanics with the basis set guided by Ehrenfest trajectories: Theory and application to spinboson model, J. Chem. Phys., 2009, 130(24), 244101.
    • (2009) J. Chem. Phys. , vol.130 , Issue.24 , pp. 244101
    • Shalashilin, D.V.1
  • 31
    • 33750350357 scopus 로고    scopus 로고
    • Detailed Balance in Ehrenfest Mixed Quantum-Classical Dynamics
    • P. V. Parandekar and J. C. Tully, Detailed Balance in Ehrenfest Mixed Quantum-Classical Dynamics, J. Chem. Theory Comput., 2006, 2, 229-235.
    • (2006) J. Chem. Theory Comput. , vol.2 , pp. 229-235
    • Parandekar, P.V.1    Tully, J.C.2
  • 32
    • 13044304431 scopus 로고
    • Molecular dyanmics with electronic transitions
    • J. C. Tully, Molecular dyanmics with electronic transitions, J. Chem. Phys., 1990, 93, 1061-1071.
    • (1990) J. Chem. Phys. , vol.93 , pp. 1061-1071
    • Tully, J.C.1
  • 33
    • 84906071013 scopus 로고    scopus 로고
    • Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics
    • D. V. Makhov, W. J. Glover, T. J. Martinez and D. V. Shalashilin, Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics, J. Chem. Phys., 2014, 141, 054110.
    • (2014) J. Chem. Phys. , vol.141 , pp. 054110
    • Makhov, D.V.1    Glover, W.J.2    Martinez, T.J.3    Shalashilin, D.V.4
  • 34
    • 33947245222 scopus 로고    scopus 로고
    • Ab Initio Quantum Molecular Dynamics
    • (a) M. Ben-Nun and T. J. Martinez, Ab Initio Quantum Molecular Dynamics, Adv. Chem. Phys., 2002, 121, 439-512;
    • (2002) Adv. Chem. Phys. , vol.121 , pp. 439-512
    • Ben-Nun, M.1    Martinez, T.J.2
  • 35
    • 70449552806 scopus 로고    scopus 로고
    • Ab Initio Multiple Spawning Dynamics of Excited Butadiene: Role of Charge Transfer
    • (b) B. G. Levine and T. J. Martinez, Ab Initio Multiple Spawning Dynamics of Excited Butadiene: Role of Charge Transfer, J. Phys. Chem. A, 2009, 113(46), 12815-12824;
    • (2009) J. Phys. Chem. A , vol.113 , Issue.46 , pp. 12815-12824
    • Levine, B.G.1    Martinez, T.J.2
  • 36
    • 0010930905 scopus 로고    scopus 로고
    • Multi-Electronic-State Molecular Dynamics: A Wave Function Approach with Applications
    • (c) T. J. Martinez, M. Ben-Nun and R. D. Levine, Multi-Electronic-State Molecular Dynamics: A Wave Function Approach with Applications, J. Phys. Chem., 1996, 100(19), 7884-7895;
    • (1996) J. Phys. Chem. , vol.100 , Issue.19 , pp. 7884-7895
    • Martinez, T.J.1    Ben-Nun, M.2    Levine, R.D.3
  • 37
    • 43049165304 scopus 로고    scopus 로고
    • Implementation of ab initio multiple spawning in the Molpro quantum chemistry package
    • (d) B. G. Levine, J. D. Coe, A. M. Virshup and T. J. Martinez, Implementation of ab initio multiple spawning in the Molpro quantum chemistry package, Chem. Phys., 2008, 347(1), 3-16;
    • (2008) Chem. Phys. , vol.347 , Issue.1 , pp. 3-16
    • Levine, B.G.1    Coe, J.D.2    Virshup, A.M.3    Martinez, T.J.4
  • 38
    • 0034666104 scopus 로고    scopus 로고
    • Photodynamics of ethylene: Ab initio studies of conical intersections
    • (e) M. Ben-Nun and T. J. Martinez, Photodynamics of ethylene: ab initio studies of conical intersections, Chem. Phys., 2000, 259(23), 237-248.
    • (2000) Chem. Phys. , vol.259 , Issue.23 , pp. 237-248
    • Ben-Nun, M.1    Martinez, T.J.2
  • 39
    • 42649124288 scopus 로고    scopus 로고
    • Basis set samplng in the method of coupled coherent states: Coherent state swarms, trains and pancakes
    • D. V. Shalashilin and M. S. Child, Basis set samplng in the method of coupled coherent states: Coherent state swarms, trains and pancakes, J. Chem. Phys., 2008, 128, 054102.
    • (2008) J. Chem. Phys. , vol.128 , pp. 054102
    • Shalashilin, D.V.1    Child, M.S.2
  • 40
    • 0001109214 scopus 로고    scopus 로고
    • Exploting Temporal Non- Locality to Remove Scaling Bottlenecks in Nonadiabatic Quantum Dynamics
    • M. Ben-Nun and T. J. Martinez, Exploting Temporal Non- Locality to Remove Scaling Bottlenecks in Nonadiabatic Quantum Dynamics, J. Chem. Phys., 1999, 110, 4134-4140.
    • (1999) J. Chem. Phys. , vol.110 , pp. 4134-4140
    • Ben-Nun, M.1    Martinez, T.J.2
  • 41
    • 78649709208 scopus 로고    scopus 로고
    • Controlling the mechanism of fulvene S1/S0 decay: Switching off the stepwise population transfer
    • (a) D. Mendive-Tapia, B. Lasorne, G. A. Worth, M. J. Bearpark and M. A. Robb, Controlling the mechanism of fulvene S1/S0 decay: switching off the stepwise population transfer, Phys. Chem. Chem. Phys., 2010, 12(48), 15725-15733;
    • (2010) Phys. Chem. Chem. Phys. , vol.12 , Issue.48 , pp. 15725-15733
    • Mendive-Tapia, D.1    Lasorne, B.2    Worth, G.A.3    Bearpark, M.J.4    Robb, M.A.5
  • 42
    • 56049084484 scopus 로고    scopus 로고
    • Solving the timedependent Schrodinger equation for nuclear motion in one step: Direct dynamics of non-adiabatic systems
    • (b) G. A. Worth, M. A. Robb and B. Lasorne, Solving the timedependent Schrodinger equation for nuclear motion in one step: direct dynamics of non-adiabatic systems, Mol. Phys., 2008, 106(1618), 2077-2091.
    • (2008) Mol. Phys. , vol.106 , Issue.1618 , pp. 2077-2091
    • Worth, G.A.1    Robb, M.A.2    Lasorne, B.3
  • 44
    • 77953293208 scopus 로고    scopus 로고
    • Optimization of width parameters for quantum dynamics with frozen Gaussian basis sets
    • A. L. Thompson, C. Punwong and T. J. Martinez, Optimization of width parameters for quantum dynamics with frozen Gaussian basis sets, Chem. Phys., 2010, 370, 70-77.
    • (2010) Chem. Phys. , vol.370 , pp. 70-77
    • Thompson, A.L.1    Punwong, C.2    Martinez, T.J.3
  • 46
    • 84856601177 scopus 로고    scopus 로고
    • Exploring ultrafast H-atom elimination versus photofragmentation pathways in pyrazole following 200 nm excitation
    • (a) C. A. Williams, G. M. Roberts, H. Yu, N. L. Evans, S. Ullrich and V. G. Stavros, Exploring ultrafast H-atom elimination versus photofragmentation pathways in pyrazole following 200 nm excitation, J. Phys. Chem. A, 2012, 116, 2600-2609;
    • (2012) J. Phys. Chem. A , vol.116 , pp. 2600-2609
    • Williams, C.A.1    Roberts, G.M.2    Yu, H.3    Evans, N.L.4    Ullrich, S.5    Stavros, V.G.6
  • 47
    • 79957454921 scopus 로고    scopus 로고
    • Time-resolved velocity map imaging of H-atom elimination from photoexcited imidazole and its methyl substituted derivatives
    • (b) D. J. Hadden, K. L. Wells, G. M. Roberts, L. T. Bergendahl, M. J. Paterson and V. G. Stavros, Time-resolved velocity map imaging of H-atom elimination from photoexcited imidazole and its methyl substituted derivatives, Phys. Chem. Chem. Phys., 2011, 13, 10342-10349.
    • (2011) Phys. Chem. Chem. Phys. , vol.13 , pp. 10342-10349
    • Hadden, D.J.1    Wells, K.L.2    Roberts, G.M.3    Bergendahl, L.T.4    Paterson, M.J.5    Stavros, V.G.6


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