메뉴 건너뛰기




Volumn 131, Issue 22, 2009, Pages

Trajectory surface-hopping study of methane photodissociation dynamics

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; BRANCHING FRACTIONS; CAS-SCF; DISSOCIATION CHANNELS; DISSOCIATION MECHANISMS; DISSOCIATION PROCESS; ENERGY PARTITIONING; INTERNAL CONVERSIONS; INTERSYSTEM CROSSING; NON-ADIABATIC; NON-ADIABATIC DYNAMICS; PHOTODISSOCIATION DYNAMICS; SINGLET EXCITED STATE; SINGLET STATE; TRAJECTORY SURFACE HOPPING; TRANSLATIONAL ENERGY DISTRIBUTIONS;

EID: 72449139076     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3271242     Document Type: Article
Times cited : (28)

References (54)
  • 1
    • 36749119980 scopus 로고
    • 0021-9606. 10.1063/1.444812
    • L. C. Lee and C. C. Chiang, J. Chem. Phys. 0021-9606 78, 688 (1983). 10.1063/1.444812
    • (1983) J. Chem. Phys. , vol.78 , pp. 688
    • Lee, L.C.1    Chiang, C.C.2
  • 3
    • 33749267779 scopus 로고    scopus 로고
    • Photodissociation of methane: Exploring potential energy surfaces
    • DOI 10.1063/1.2335441
    • R. van Harrevelt, J. Chem. Phys. 0021-9606 125, 124302 (2006). 10.1063/1.2335441 (Pubitemid 44484193)
    • (2006) Journal of Chemical Physics , vol.125 , Issue.12 , pp. 124302
    • Van Harrevelt, R.1
  • 4
    • 0034929003 scopus 로고    scopus 로고
    • Vacuum ultraviolet photochemistry of methane, silane and germane
    • DOI 10.1039/b100248l
    • P. A. Cook, M. N. R. Ashfold, Y. -J. Jee, K. -H. Jung, S. Harich, and X. Yang, Phys. Chem. Chem. Phys. 1463-9076 3, 1848 (2001). 10.1039/b100248l (Pubitemid 32516801)
    • (2001) Physical Chemistry Chemical Physics , vol.3 , Issue.10 , pp. 1848-1860
    • Ashfold, M.N.R.1    Cook, P.A.2
  • 5
    • 0001491870 scopus 로고
    • 0021-9606. 10.1063/1.444111
    • T. G. Slanger and G. Black, J. Chem. Phys. 0021-9606 77, 2432 (1982). 10.1063/1.444111
    • (1982) J. Chem. Phys. , vol.77 , pp. 2432
    • Slanger, T.G.1    Black, G.2
  • 9
    • 0000912938 scopus 로고    scopus 로고
    • 4 and isotopomers. I. Dynamics and dissociation pathway of the H/D-atom elimination channel
    • DOI 10.1063/1.477394, PII S0021960698009416
    • J. -H. Wang and K. Liu, J. Chem. Phys. 0021-9606 109, 7105 (1998). 10.1063/1.477394 (Pubitemid 128674376)
    • (1998) Journal of Chemical Physics , vol.109 , Issue.17 , pp. 7105-7112
    • Wang, J.-H.1    Liu, K.2
  • 11
    • 36849099059 scopus 로고
    • 0021-9606. 10.1063/1.1670396
    • A. H. Laufer and J. R. McNesby, J. Chem. Phys. 0021-9606 49, 2272 (1968). 10.1063/1.1670396
    • (1968) J. Chem. Phys. , vol.49 , pp. 2272
    • Laufer, A.H.1    McNesby, J.R.2
  • 12
    • 0000183388 scopus 로고
    • 0047-2670. 10.1016/0047-2670(72)85005-6
    • R. E. Rebbert and P. Ausloos, J. Photochem. 0047-2670 1, 171 (1972). 10.1016/0047-2670(72)85005-6
    • (1972) J. Photochem. , vol.1 , pp. 171
    • Rebbert, R.E.1    Ausloos, P.2
  • 13
    • 0038761705 scopus 로고
    • 0009-2614. 10.1016/0009-2614(77)85143-9
    • M. S. Gordon, Chem. Phys. Lett. 0009-2614 52, 161 (1977). 10.1016/0009-2614(77)85143-9
    • (1977) Chem. Phys. Lett. , vol.52 , pp. 161
    • Gordon, M.S.1
  • 14
    • 0343758920 scopus 로고
    • 0301-0104. 10.1016/0301-0104(79)87014-7
    • H. U. Lee, Chem. Phys. 0301-0104 39, 271 (1979). 10.1016/0301-0104(79) 87014-7
    • (1979) Chem. Phys. , vol.39 , pp. 271
    • Lee, H.U.1
  • 16
    • 0029304828 scopus 로고
    • 0022-3654. 10.1021/j100019a038
    • G. C. Schatz, J. Phys. Chem. 0022-3654 99, 7522 (1995). 10.1021/j100019a038
    • (1995) J. Phys. Chem. , vol.99 , pp. 7522
    • Schatz, G.C.1
  • 17
    • 8544275814 scopus 로고    scopus 로고
    • 0301-0104. 10.1016/j.chemphys.2004.03.026
    • M. Hankel, J. N. L. Connor, and G. C. Schatz, Chem. Phys. 0301-0104 308, 225 (2005). 10.1016/j.chemphys.2004.03.026
    • (2005) Chem. Phys. , vol.308 , pp. 225
    • Hankel, M.1    Connor, J.N.L.2    Schatz, G.C.3
  • 19
    • 0037177528 scopus 로고    scopus 로고
    • 2 → HCL + H reaction
    • DOI 10.1126/science.1070472
    • M. H. Alexander, G. Capecchi, and H. -J. Werner, Science 0036-8075 296, 715 (2002). 10.1126/science.1070472 (Pubitemid 34441994)
    • (2002) Science , vol.296 , Issue.5568 , pp. 715-718
    • Alexander, M.H.1    Capecchi, G.2    Werner, H.-J.3
  • 21
    • 0000093840 scopus 로고    scopus 로고
    • Relaxation of a system with a conical intersection coupled to a bath: A benchmark 24-dimensional wave packet study treating the environment explicitly
    • DOI 10.1063/1.476947, PII S0021960698014330
    • G. A. Worth, H. D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 0021-9606 109, 3518 (1998). 10.1063/1.476947 (Pubitemid 128678255)
    • (1998) Journal of Chemical Physics , vol.109 , Issue.9 , pp. 3518-3529
    • Worth, G.A.1    Meyer, H.-D.2    Cederbaum, L.S.3
  • 23
    • 0033737606 scopus 로고    scopus 로고
    • Ab initio multiple spawning: Photochemistry from first principles quantum molecular dynamics
    • DOI 10.1021/jp994174i
    • M. Ben-Nun, J. Quenneville, and T. J. Martinez, J. Phys. Chem. A 1089-5639 104, 5161 (2000). 10.1021/jp994174i (Pubitemid 30865960)
    • (2000) Journal of Physical Chemistry A , vol.104 , Issue.22 , pp. 5161-5175
    • Ben-Nun, M.1    Quenneville, J.2    Martinez, T.J.3
  • 24
    • 13044304431 scopus 로고
    • 0021-9606. 10.1063/1.459170
    • J. C. Tully, J. Chem. Phys. 0021-9606 93, 1061 (1990). 10.1063/1.459170
    • (1990) J. Chem. Phys. , vol.93 , pp. 1061
    • Tully, J.C.1
  • 28
    • 72449152535 scopus 로고    scopus 로고
    • COLUMBUS, an ab initio electronic structure program, Release 5.9.1, 2006, written by H. Lischka, R. Shepard, I. Shavitt, R. M. Pitzer, M. Dallos, Th. Müller, P. G. Szalay, F. B. Brown, R. Ahlrichs, H. J. Böhm, A. Chang, D. C. Comeau, R. Gdanitz, H. Dachsel, C. Ehrhardt, M. Ernzerhof, P. Höchtl, S. Irle, G. Kedziora, T. Kovar, V. Parasuk, M. J. M. Pepper, P. Scharf, H. Schiffer, M. Schindler, M. Schüler, M. Seth, E. A. Stahlberg, J. -G. Zhao, S. Yabushita, Z. Zhang, M. Barbatti, S. Matsika, M. Schuurmann, D. R. Yarkony, S. R. Brozell, E. V. Beck, and J. -P. Blaudeau
    • COLUMBUS, an ab initio electronic structure program, Release 5.9.1, 2006, written by H. Lischka, R. Shepard, I. Shavitt, R. M. Pitzer, M. Dallos, Th. Müller, P. G. Szalay, F. B. Brown, R. Ahlrichs, H. J. Böhm, A. Chang, D. C. Comeau, R. Gdanitz, H. Dachsel, C. Ehrhardt, M. Ernzerhof, P. Höchtl, S. Irle, G. Kedziora, T. Kovar, V. Parasuk, M. J. M. Pepper, P. Scharf, H. Schiffer, M. Schindler, M. Schüler, M. Seth, E. A. Stahlberg, J. -G. Zhao, S. Yabushita, Z. Zhang, M. Barbatti, S. Matsika, M. Schuurmann, D. R. Yarkony, S. R. Brozell, E. V. Beck, and J. -P. Blaudeau.
  • 29
    • 0012597289 scopus 로고
    • 0031-9007 10.1103/PhysRevLett.52.997
    • E. Runge and E. K. U. Gross, Phys. Rev. Lett. 0031-9007 52, 997 (1984) 10.1103/PhysRevLett.52.997;
    • (1984) Phys. Rev. Lett. , vol.52 , pp. 997
    • Runge, E.1    Gross, E.K.U.2
  • 31
    • 0012459223 scopus 로고    scopus 로고
    • edited by, D. P. Chong, (World Scientific, Singapore)
    • M. Petersilka, U. J. Gossmann, and E. K. U. Gross, Phys. Rev. Lett. 0031-9007 76, 1212 (1996) 10.1103/PhysRevLett.76.1212; M. E. Casida, in Recent Advances in Density Functional Methods, Part I, edited by, D. P. Chong, (World Scientific, Singapore, 1995).
    • (1995) Recent Advances in Density Functional Methods, Part i
    • Casida, M.E.1
  • 33
  • 34
    • 0000189651 scopus 로고
    • 0021-9606. 10.1063/1.464913
    • A. D. Becke, J. Chem. Phys. 0021-9606 98, 5648 (1993). 10.1063/1.464913
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648
    • Becke, A.D.1
  • 36
    • 0036887904 scopus 로고    scopus 로고
    • Efficient computer implementation of the renormalized coupled-cluster methods: The R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) approaches
    • DOI 10.1016/S0010-4655(02)00598-2, PII S0010465502005982
    • P. Piecuch, S. A. Kucharski, K. Kowalski, and M. Musia, Comput. Phys. Commun. 0010-4655 149, 71 (2002). 10.1016/S0010-4655(02)00598-2 (Pubitemid 35214501)
    • (2002) Computer Physics Communications , vol.149 , Issue.2 , pp. 71-96
    • Piecuch, P.1    Kucharski, S.A.2    Kowalski, K.3    Musial, M.4
  • 37
    • 33746614482 scopus 로고
    • 0021-9606 10.1063/1.456153
    • T. H. Dunning, J. Chem. Phys. 0021-9606 90, 1007 (1989) 10.1063/1.456153;
    • (1989) J. Chem. Phys. , vol.90 , pp. 1007
    • Dunning, T.H.1
  • 39
    • 72449151137 scopus 로고    scopus 로고
    • MOLPRO, a package of ab initio programs written by H. -J. Werner and P. J. Knowles, version 2006.1, R. Lindh, F. R. Manby, M. Schütz, see
    • MOLPRO, a package of ab initio programs written by H. -J. Werner and P. J. Knowles, version 2006.1, R. Lindh, F. R. Manby, M. Schütz, see http://www.molpro.net.
  • 41
    • 0042711317 scopus 로고
    • 1535-9921. 10.1145/321250.321261
    • J. Butcher, J. ACM 1535-9921 12, 124 (1965). 10.1145/321250.321261
    • (1965) J. ACM , vol.12 , pp. 124
    • Butcher, J.1
  • 43
    • 72449201906 scopus 로고    scopus 로고
    • 2
    • 2.
  • 49
    • 34548598695 scopus 로고    scopus 로고
    • Quasiclassical trajectory calculations of acetaldehyde dissociation on a global potential energy surface indicate significant non-transition state dynamics
    • DOI 10.1021/jp074646q
    • B. C. Shepler, B. J. Braams, and J. M. Bowman, J. Phys. Chem. A 1089-5639 111, 8282 (2007). 10.1021/jp074646q (Pubitemid 47387978)
    • (2007) Journal of Physical Chemistry A , vol.111 , Issue.34 , pp. 8282-8285
    • Shepler, B.C.1    Braams, B.J.2    Bowman, J.M.3
  • 50
    • 0010844173 scopus 로고
    • 0021-9606. 10.1063/1.1672299
    • S. Karplus and R. Bersohn, J. Chem. Phys. 0021-9606 51, 2040 (1969). 10.1063/1.1672299
    • (1969) J. Chem. Phys. , vol.51 , pp. 2040
    • Karplus, S.1    Bersohn, R.2
  • 51
    • 36849097859 scopus 로고
    • 0021-9606. 10.1063/1.1677958
    • A. R. Welch and D. I. Judge, J. Chem. Phys. 0021-9606 57, 286 (1972). 10.1063/1.1677958
    • (1972) J. Chem. Phys. , vol.57 , pp. 286
    • Welch, A.R.1    Judge, D.I.2
  • 54
    • 0346688937 scopus 로고    scopus 로고
    • 0021-9606. 10.1063/1.1623481
    • B. Maiti and G. C. Schatz, J. Chem. Phys. 0021-9606 119, 12360 (2003). 10.1063/1.1623481
    • (2003) J. Chem. Phys. , vol.119 , pp. 12360
    • Maiti, B.1    Schatz, G.C.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.