Potential energy surface for dissociation including spin-orbit effects

Molecular Physics

Volumn 110, Issue 19-20, 2012, Pages 2599-2609

  Siebert, Matthew R ^a   Aquino, Adelia J A ^a   De Jong, Wibe A ^b   Granucci, Giovanni ^c   Hase, William L ^a  

^a TEXAS TECH UNIVERSITY   (United States)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^c UNIVERSITY OF PISA   (Italy)

Author keywords

chemical dynamics; density functional theory; electronic structure theory; spin orbit coupling; unimolecular dissociation

Indexed keywords

1 ,2-DIIODOETHANE; BASIS SETS; CHEMICAL DYNAMICS; COUPLED CLUSTERS; ELECTRONIC STRUCTURE THEORY; ENERGY CALCULATION; MULTI REFERENCE; RADICAL CATIONS; REACTION ENERGETICS; REACTION ENERGY; SINGLE-POINT ENERGY; SPIN-ORBIT COUPLINGS; SPIN-ORBIT EFFECTS; SYMMETRIC STRUCTURES; TRANSLATIONAL ENERGY; TRANSLATIONAL ENERGY DISTRIBUTIONS; UNIMOLECULAR DECOMPOSITIONS; UNIMOLECULAR DISSOCIATION;

DECOMPOSITION; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; ETHYLENE; GEOMETRY; NUMERICAL METHODS; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

DISSOCIATION;

EID: 84868359387     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2012.725137     Document Type: Article

References (123)

1. T. Baer, S.H. Walker, N.S. Shuman and A. Bodi, J. Phys. Chem. A 116, 2833 (2012).
2. C.E. Klots, J. Chem. Phys. 58, 5364 (1973).
3. T. Baer, U. Buchler and C.E. Klots, J. Chim. Phys. 77, 739 (1980).
4. K. Johnson, I. Powis and C.J. Danby, Chem. Phys. 63, 1 (1981).
5. B.E. Miller and T. Baer, Chem. Phys. 85, 39 (1984).
6. D.M. Mintz and T. Baer, Int. J. Mass Spectrom. Ion. Phys. 25, 39 (1977).
7. D.M. Mintz and T. Baer, J. Chem. Phys. 65, 2407 (1976).
8. I. Powis, Acc. Chem. Res. 20, 179 (1987).
9. I. Powis, J. Chem. Soc. Faraday Trans. 75, 1294 (1979).
10. R. Stockbauer, Int. J. Mass Spectrom. Ion. Phys. 25, 89 (1977).
11. A. Bodi, W.R. Stevens and T. Baer, J. Phys. Chem. A 115, 726 (2011).
12. U. Lourderaj and W.L. Hase, J. Phys. Chem. 113, 2236 (2009).
13. T. Baer and W.L. Hase, Unimolecular Reaction Dynamics. Theory and Experiments (Oxford University Press, New York, 1996).
14. R.A. Marcus and O.K. Rice, J. Phys. Colloid Chem. 55, 894 (1951).
15. R.A. Marcus, J. Chem. Phys. 20, 359 (1952).
16. G.H. Peslherbe and W.L. Hase, J. Chem. Phys. 101, 8535 (1994).
17. C.E. Klots, J. Chem. Phys. 64, 4269 (1976).
18. W.J. Chesnavich and M.T. Bowers, in Gas Phase Ion Chemistry, edited by M.T. Bowers (Academic Press, New York, 1979), Vol. 1, pp. 119-152.
19. S.J. Klippenstein and R.A. Marcus, J. Chem. Phys. 91, 2280 (1989).
20. J. Troe, V.G. Ushakov and A.A. Viggiano, Z. Phys. Chem. 219, 699 (2005).
21. J. Mikosch, S. Trippel, C. Eichhorn, R. Otto, U. Lourderaj, J.X. Zhang, W.L. Hase, M. Weidemüller and R. Wester, Science 319, 183 (2008).
22. W.L. Hase, Chem. Phys. Lett. 67, 263 (1979).
23. L. Sun and W.L. Hase, Rev. Comput. Chem. 19, 79 (2003).
24. W.L. Hase, K. Song and M.S. Gordon, Comput. Sci. Eng. 5, 36 (2003).
25. J.G. Ló pez, G. Vayner, U. Lourderaj, S.V. Addepalli, S. Kato, W.A. de Jong, T.L. Windus and W.L. Hase, J. Am. Chem. Soc. 129, 9976 (2007).
26. J. Zhang, J. Mikosch, S. Trippel, R. Otto, M. Weidemüller, R. Wester and W.L. Hase, J. Phys. Chem. Lett. 1, 2747 (2010).
27. M.W. Chase Jr, NIST-JANAF Thermochemical Tables, 4th ed. (American Institute of Physics, Woodbury, NY, 1998).
28. F.T. Chau and C.A. McDowell, J. Electron. Spectrosc. Relat. Phenom. 6, 365 (1975).
29. C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1998).
30. A.D. Becke, J. Chem. Phys. 98, 5648 (1993).
31. A.D. Becke, J. Chem. Phys. 98, 1372 (1993).
32. C. Lee, W. Yang and R.G. Parr, Phys. Rev. B: Solid State 37, 785 (1988).
33. P.J. Stevens, F.J. Devlin, C.F. Chabalowski and M.J. Frisch, J. Phys. Chem. 98, 11 623 (1994).
34. C. Møller and M.S. Plesset, Phys. Rev. 46, 618 (1934).
35. W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, 2257 (1972).
36. P.C. Hariharan and J.A. Pople, Theor. Chim. Acta 28, 213 (1973).
37. T. Clark, J. Chandrasekhar, G.W. Spitznagel and P.v.R. Schleyer, J. Comp. Chem. 4, 294 (1983).
38. R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople, J. Chem. Phys. 72, 650 (1980).
39. T.H. Dunning Jr, J. Chem. Phys. 90, 1007 (1989).
40. R.A. Kendall, T.H. Dunning Jr and R.J. Harrison, J. Chem. Phys. 96, 6796 (1992).
41. M. Dolg, U. Wedig, H. Stoll and H. Preuss, J. Chem. Phys. 86, 866 (1987).
42. J.M.L. Martin and A. Sundermann, J. Chem. Phys. 114, 3408 (2001).
43. P.J. Hay and W.R. Wadt, J. Chem. Phys. 82, 270 (1985).
44. P.J. Hay and W.R. Wadt, J. Chem. Phys. 82, 284 (1985).
45. P.J. Hay and W.R. Wadt, J. Chem. Phys. 82, 299 (1985).
46. C.E. Check, T.O. Faust, J.M. Bailey, B.J. Wright, T.M. Gilbert and L.S. Sunderlin, J. Phys. Chem. A 105, 8111 (2001).
47. G.E. Scuseria, A.C. Scheiner, T.J. Lee, J.E. Rice and H.F. Schaefer, J. Chem. Phys. 86, 2881 (1987).
48. K. Raghavachari, G.W. Trucks, J.A. Pople and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
49. M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus and W.A. de Jong, Comput. Phys. Commun. 181, 1477 (2010).
50. H.-J. Werner, P.J. Knowles, G. Knizia, F.R. Manby, M. Schütz, P. Celani, T. Korona, R. Lindh, A. Mitrushenkov, G. Rauhut, K.R. Shamasundar, T.B. Adler, R.D. Amos, A. Bernhardsson, A. Berning, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, E. Goll, C. Hampel, A. Hesselmann, G. Hetzer, T. Hrenar, G. Jansen, C. Köppl, Y. Liu, A.W. Lloyd, R.A. Mata, A.J. May, S.J. McNicholas, W. Meyer, M.E. Mura, A. Nicklass, D.P. O'Neill, P. Palmieri, K. Pflüger, R. Pitzer, M. Reiher, T. Shiozaki, H. Stoll, A.J. Stone, R. Tarroni, T. Thorsteinsson, M. Wang and A. Wolf, Computer code MOLPRO, version 2010.1 (2010).
51. H.-J. Werner and P.J. Knowles, J. Chem. Phys. 82, 5053 (1985).
52. A. Berning, M. Schweizer, H.-J. Werner, P.J. Knowles and P. Palmieri, Mol. Phys. 98, 1823 (2000).
53. A. Valdé s, R. Prosmiti, P. Villareal, G. Delgado-Barrio and H.-J. Werner, J. Chem. Phys. 126, 204 301 (2007).
54. M.R. Siebert and D.J. Tantillo, J. Org. Chem. 71, 645 (2006).
55. M.R. Siebert and D.J. Tantillo, J. Phys. Org. Chem 20, 384 (2007).
56. J.A. Montgomery Jr, M.J. Frisch, J.W. Ochterski and G.A. Petersson, J. Chem. Phys. 110, 2822 (1999).
57. The SO coupling has multiple components and the absolute value is the square root of the sum of the squares of these components.
58. National Institute of Standards and Technology, NIST ASD Team, NIST Atomic Spectra Database. 5http:// physics.nist.gov/asd4.
59. R.K. Preston and J.C. Tully, J. Chem. Phys. 54, 4297 (1971).
60. J.C. Tully, J. Chem. Phys. 93, 1060 (1990).
61. T. Cusati, G. Granucci, E. Martínez-Nú nez, F. Martini, M. Persico and S. Vá zquez, J. Phys. Chem. A 116, 98 (2012).
62. A. Toniolo, G. Granucci, S. Inglese and M. Persico, Phys. Chem. Chem. Phys. 3, 4266 (2001).
63. Baer, T, Walker, SH, Shuman, NS, and, Bodi, A. 2012. J. Phys. Chem., A 116: 2833
64. Klots, CE. 1973. J. Chem. Phys., 58: 5364
65. Baer, T, Buchler, U, and, Klots, CE. 1980. J. Chim. Phys., 77: 739
66. Johnson, K, Powis, I, and, Danby, CJ. 1981. Chem. Phys., 63: 1
67. Miller, BE, and, Baer, T. 1984. Chem. Phys., 85: 39
68. Mintz, DM, and, Baer, T. 1977. Int. J. Mass Spectrom. Ion. Phys., 25: 39
69. Mintz, DM, and, Baer, T. 1976. J. Chem. Phys., 65: 2407
70. Powis, I. 1987. Acc. Chem. Res., 20: 179
71. Powis, I. 1979. J. Chem. Soc. Faraday Trans., 75: 1294
72. Stockbauer, R. 1977. Int. J. Mass Spectrom. Ion. Phys., 25: 89
73. Bodi, A, Stevens, WR, and, Baer, T. 2011. J. Phys. Chem., A 115: 726
74. Lourderaj, U, and, Hase, WL. 2009. J. Phys. Chem., 113: 2236
75. Baer, T, and, Hase, WL. 1996. Unimolecular Reaction Dynamics. Theory and Experiments, New York: Oxford University Press.
76. Marcus, RA, and, Rice, OK. 1951. J. Phys. Colloid Chem., 55: 894
77. Marcus, RA. 1952. J. Chem. Phys., 20: 359
78. Peslherbe, GH, and, Hase, WL. 1994. J. Chem. Phys., 101: 8535
79. Klots, CE. 1976. J. Chem. Phys., 64: 4269
80. Chesnavich, WJ, and, Bowers, MT. 1979. Gas Phase Ion Chemistry, Edited by: Bowers, MT. Vol. 1, 119-152. New York: Academic Press.
81. Klippenstein, SJ, and, Marcus, RA. 1989. J. Chem. Phys., 91: 2280
82. Troe, J, Ushakov, VG, and, Viggiano, AA. 2005. Z. Phys. Chem., 219: 699
83. Mikosch, J, Trippel, S, Eichhorn, C, Otto, R, Lourderaj, U, Zhang, JX, Hase, WL, Weidemller, M, and, Wester, R. 2008. Science, 319: 183
84. Hase, WL. 1979. Chem. Phys. Lett., 67: 263
85. Sun, L, and, Hase, WL. 2003. Rev. Comput. Chem., 19: 79
86. Hase, WL, Song, K, and, Gordon, MS. 2003. Comput. Sci. Eng., 5: 36
87. López, JG, Vayner, G, Lourderaj, U, Addepalli, SV, Kato, S, de Jong, WA, Windus, TL, and, Hase, WL. 2007. J. Am. Chem. Soc., 129: 9976
88. Zhang, J, Mikosch, J, Trippel, S, Otto, R, Weidemller, M, Wester, R, and, Hase, WL. 2010. J. Phys. Chem. Lett., 1: 2747
89. Chase, MW Jr. 1998. NIST-JANAF Thermochemical Tables, 4th, Woodbury, NY: American Institute of Physics.
90. Chau, FT, and, McDowell, CA. 1975. J. Electron. Spectrosc. Relat. Phenom., 6: 365
91. Adamo, C, and, Barone, V. 1998. J. Chem. Phys., 110: 6158
92. Becke, AD. 1993. J. Chem. Phys., 98: 5648
93. Becke, AD. 1993. J. Chem. Phys., 98: 1372
94. Lee, C, Yang, W, and, Parr, RG. 1988. Phys. Rev. B: Solid State, 37: 785
95. Stevens, PJ, Devlin, FJ, Chabalowski, CF, and, Frisch, MJ. 1994. J. Phys. Chem., 98: 11623
96. Mller, C, and, Plesset, MS. 1934. Phys. Rev., 46: 618
97. Hehre, WJ, Ditchfield, R, and, Pople, JA. 1972. J. Chem. Phys., 56: 2257
98. Hariharan, PC, and, Pople, JA. 1973. Theor. Chim. Acta, 28: 213
99. Clark, T, Chandrasekhar, J, Spitznagel, GW, and, Schleyer, PvR. 1983. J. Comp. Chem., 4: 294
100. Krishnan, R, Binkley, JS, Seeger, R, and, Pople, JA. 1980. J. Chem. Phys., 72: 650
101. Dunning, TH Jr. 1989. J. Chem. Phys., 90: 1007
102. Kendall, RA, Dunning, TH Jr, and, Harrison, RJ. 1992. J. Chem. Phys., 96: 6796
103. Dolg, M, Wedig, U, Stoll, H, and, Preuss, H. 1987. J. Chem. Phys., 86: 866
104. Martin, JML, and, Sundermann, A. 2001. J. Chem. Phys., 114: 3408
105. Hay, PJ, and, Wadt, WR. 1985. J. Chem. Phys., 82: 270
106. Hay, PJ, and, Wadt, WR. 1985. J. Chem. Phys., 82: 284
107. Hay, PJ, and, Wadt, WR. 1985. J. Chem. Phys., 82: 299
108. Check, CE, Faust, TO, Bailey, JM, Wright, BJ, Gilbert, TM, and, Sunderlin, LS. 2001. J. Phys. Chem., A 105: 8111
109. Scuseria, GE, Scheiner, AC, Lee, TJ, Rice, JE, and, Schaefer, HF. 1987. J. Chem. Phys., 86: 2881
110. Raghavachari, K, Trucks, GW, Pople, JA, and, Head-Gordon, M. 1989. Chem. Phys. Lett., 157: 479
111. Valiev, M, Bylaska, EJ, Govind, N, Kowalski, K, Straatsma, TP, van Dam, HJJ, Wang, D, Nieplocha, J, Apra, E, Windus, TL, and, de Jong, WA. 2010. Comput. Phys. Commun., 181: 1477
112. Werner, H-J, Knowles, PJ, Knizia, G, Manby, FR, Schtz, M, Celani, P, Korona, T, Lindh, R, Mitrushenkov, A, Rauhut, G, Shamasundar, KR, Adler, TB, Amos, RD, Bernhardsson, A, Berning, A, Cooper, DL, Deegan, MJO, Dobbyn, AJ, Eckert, F, Goll, E, Hampel, C, Hesselmann, A, Hetzer, G, Hrenar, T, Jansen, G, Kppl, C, Liu, Y, Lloyd, AW, Mata, RA, May, AJ, McNicholas, SJ, Meyer, W, Mura, ME, Nicklass, A, ONeill, DP, Palmieri, P, Pflger, K, Pitzer, R, Reiher, M, Shiozaki, T, Stoll, H, Stone, AJ, Tarroni, R, Thorsteinsson, T, Wang, M, and, Wolf, A. Computer code MOLPRO, version 2010.1 (2010)
113. Werner, H-J, and, Knowles, PJ. 1985. J. Chem. Phys., 82: 5053
114. Berning, A, Schweizer, M, Werner, H-J, Knowles, PJ, and, Palmieri, P. 2000. Mol. Phys., 98: 1823
115. Valdés, A, Prosmiti, R, Villareal, P, Delgado-Barrio, G, and, Werner, H-J. 2007. J. Chem. Phys., 126: 204301
116. Siebert, MR, and, Tantillo, DJ. 2006. J. Org. Chem., 71: 645
117. Siebert, MR, and, Tantillo, DJ. 2007. J. Phys. Org. Chem, 20: 384
118. Montgomery, JA Jr, Frisch, MJ, Ochterski, JW, and, Petersson, GA. 1999. J. Chem. Phys., 110: 2822
119. National Institute of Standards, and, Technology, NIST ASD Team, NIST. Atomic Spectra Database. < http://physics.nist.gov/asd >
120. Preston, RK, and, Tully, JC. 1971. J. Chem. Phys., 54: 4297
121. Tully, JC. 1990. J. Chem. Phys., 93: 1060
122. Cusati, T, Granucci, G, Martnez-Nez, E, Martini, F, Persico, M, and, Vázquez, S. 2012. J. Phys. Chem., A 116: 98
123. Toniolo, A, Granucci, G, Inglese, S, and, Persico, M. 2001. Phys. Chem. Chem. Phys., 3: 4266