Quantum chemical characterization of the ground and lowest excited singlet and triplet states of CH3CF and CF3CF and their photochemical isomerization and dissociation pathways

Molecular Physics

Volumn 101, Issue 13, 2003, Pages 1955-1965

  Bacskay, G B ^a  

^a UNIVERSITY OF SYDNEY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

DISSOCIATION; ELECTRONIC DENSITY OF STATES; EQUATIONS OF MOTION; FLUORINE COMPOUNDS; GROUND STATE; ISOMERIZATION; MOLECULAR VIBRATIONS; PHASE EQUILIBRIA; PHOTOCHEMICAL REACTIONS; PHOTODISSOCIATION; PROBABILITY DENSITY FUNCTION; THERMODYNAMIC STABILITY;

DISSOCIATION PATHWAYS; PHOTOCHEMICAL ISOMERIZATION; QUANTUM CHEMICAL CHARACTERIZATION; SCALAR RELATIVISTIC EFFECTS;

QUANTUM THEORY;

EID: 1542346807     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/0026897031000109257     Document Type: Article

References (62)

1. Wentrup, C., 1962. Reactive Molecules New York:Wiley.
2. Liebman, J. F., and Simons, J., 1986. Molecular Structure and Energetics Vol. 1, Deerfield Beach, Florida:VCH.
3. Finlayson-Pitts, B. J., and Pitts, J. N., Jr. 1986. Atmospheric Chemistry:Fundamentals and Experimental Techniques New York:Wiley.
4. King, D. S., and Stephenson, J. C., 1978. J. Am. chem. Soc., 100:7151
5. Ritter, J. J., 1978. J. Am. chem. Soc., 100:2441
6. Miziolek, A., and Tsang, W., eds. 1995. Halon Replacements:Technology and Science, ACS Symp. Ser. Vol. 611, Washington, DC:ACS.
7. Nyden, M. D., Linteris, G. T., Burgess, D. R., Jr., Westmoreland, P. R., Tsang, W., and Zachariah, M. R., 1994. Evaluation of Alternative In-Flight Fire Suppressants for Full-Scale Testing in Simulated Aircraft Engine Nacelles and Dry Bays, NIST Special Publication 861 Edited by:Grosshandler, W., Gann, R., and Pitts, W., 467–641.
8. Zachariah, M. R., Westmoreland, P. R., Burgess, D. R., Jr., Tsang, W., and Melius, C. F., 1996. J. phys. Chem., 100:8737
9. Burgess, D. R., Jr., Zachariah, M. R., Tsang, W., and Westmoreland, P. R., 1996. Prog. Ener. Comb. Sci., 21:453
10. Dixon, D. A., and Feller, D., 1998. J. phys. chem. A, 102:8209
11. Dixon, D. A., Feller, D., and Sandrone, G., 1999. J. phys. Chem. A, 103:4744
12. Knepp, P. T., Scalley, C. K., Bacskay, G. B., and Kable, S. H., 1998. J. chem. Phys., 109:2220
13. Schmidt, T. W., Bacskay, G. B., and Kable, S. H., 1998. Chem. Phys. Lett., 292:80
14. Sendt, K., and Bacskay, G. B., 2000. J. chem. Phys., 112:2227
15. Mueller, P. H., Rondan, N. G., Houk, K. N., Harrison, J. F., Hooper, D., Willen, B. H., and Liebman, J. F., 1981. J. Am. chem. Soc., 103:5049
16. Scuseria, G. E., Duran, M., Maclagan, R. G. A. R., and Schaefer, H. F., III. 1985. J. Am. chem. Soc., 108:3248
17. Carter, E. A., and Goddard, W. A., III. 1987. J. chem. Phys., 88:1752
18. Irikura, K. K., Goddard, W. A., III and Beauchamp, L. J., 1992. J. Am. chem. Soc., 114:48
19. Cameron, M. R., Kable, S. H., and Bacskay, G. B., 1995. J. chem. Phys., 103:4476
20. Sendt, K., Schmidt, T. W., and Bacskay, G. B., 2000. Int. J. quantum Chem., 76:297
21. Roos, B. O., Taylor, P. R., and Siegbahn, P. E. M., 1980. Chem. Phys., 48:157
22. Roos, B. O., 1987. Ab Initio Methods in Quantum Chemistry Edited by:Lawley, K. P., Vol. 2, Chichester:Wiley.
23. Werner, H.-J., and Knowles, P. J., 1988. J. chem. Phys., 89:5803
24. Knowles, P. J., and Werner, H.-J., 1988. Chem. Phys. Lett., 145:514
25. Andersson, K., Malmqvist, P.-Å., Roos, B. O., Sadlej, A. J., and Wolinski, K., 1990. J. phys. chem., 94:5483
26. Andersson, K., Malmqvist, P.-Å., and Roos, B. O., 1992. J. chem. Phys., 96:1218
27. Schmidt, T. W., Bacskay, G. B., and Kable, S. H., 1999. J. chem. Phys., 110:11 277
28. Guss, J. S., Votava, O., and Kable, S. H., 2001. J. chem. Phys., 115:11118
29. Knepp, P. T., and Kable, S. H., 1999. J. chem. Phys., 110:11789
30. Dunning, T. H., Jr. 1989. J. chem. Phys., 90:1007
31. Raghavachari, K., Trucks, G. W., Pople, J. A., and Head-Gordon, M., 1989. J. chem. Phys., 157:479
32. Hampel, C., Peterson, K., and Werner, H.-J., 1992. Chem. Phys. Lett., 190:1 and references therein. The program to compute the perturbative triples corrections has been developed by M. J. O. Deegan and P. J. Knowles(1992
33. Knowles, P. J., Hampel, C., and Werner, H.-J., 1993. J. chem. Phys., 99:5219
34. Watts, J. D., Gauss, J., and Bartlett, R. J., 1993. J. chem. Phys., 98:8718
35. Balkova, A., and Bartlett, R. J., 1992. Chem. Phys. Lett., 193:364
36. Rowe, D. J., 1970. Nuclear Collective Motion London:Methuen.
37. McCurdy, C. W., Jr., Rescigno, T. N., Yeager, D. L., and McKoy, V., 1977. Modern Theoretical Chemistry Edited by:Schaefer, H. F., III. Vol. 3, New York:Plenum.
38. Bauernschmitt, R., and Ahlrichs, R., 1996. Chem. Phys. Lett., 256:454
39. Bauernschmitt, R., Häser, M., Trutler, O., and Ahlrichs, R., 1997. Chem. Phys. Lett., 264:573
40. Stratman, R. E., Scuseria, G. E., and Frisch, M. J., 1998. J. chem. Phys., 109:8218
41. Tozer, D. J., and Handy, N. C., 2000. Phys. Chem. chem. Phys., 2:2117
42. Stanton, J. F., and Bartlett, R. J., 1993. J. chem. Phys., 98:7029
43. Langhoff, S. R., and Davidson, E. R., 1974. Int. J. quantum Chem., 8:61
44. Richartz, A., Buenker, R. J., and Peyerimhoff, S. D., 1990. Chem. Phys., 28:305
45. Kendall, R. A., Dunning, T. H., Jr. and Harrison, R. J., 1992. J. chem. Phys., 96:6796
46. Woon, D. E., and Dunning, T. H., Jr. 1993. J. chem. Phys., 98 1914
47. Woon, D. E., and Dunning, T. H., Jr. 1995. Chem. Phys., 103:4572
48. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1.0, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, which is part of the Pacific Northwest Laboratory, PO Box 999, Richland, Washington 99352, USA, and funded by the US Department of Energy. The Pacific Northwest Laboratory is a multiprogramme time laboratory operated by Battelle Memorial Institue for the US Department of Energy under contract DE-AC06-76RLO 1830
49. Frisch, M. J. T. G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Zakrzewski, V. G., Montgomery, J. A., Stratmann, R. E., Burant, J. C., Dapprich, S., Millam, J. M., Daniels, A. D., Kudin, K. N., Strain, M. C., Farkas, O., Tomasi, J., Barone, V., Cossi, M., Cammi, R., Mennucci, B., Pomelli, C., Adamo, C., Clifford, S., Ochterski, J., Petersson, G. A., Ayala, P. Y., Cui, Q., Morokuma, K., Malik, D. K., Rabuk, A. D., Raghavachari, K., Foresman, J. B., Cioslowski, J., Ortiz, J. V., Stefanov, B. B., Lui, G., Liashenko, A., Piskorz, P., Komaromi, I., Gomperts, R., Martin, R. L., Fox, D. J., Keith, T., Al-Laham, M. A., Peng, C. Y., Nanayakkara, A., Gonzalez, C., Challacombe, M., Gill, P. M. W., Johnson, B. G., Chen, W., Wong, M. W., Andres, J. L., Head-Gordon, M., Replogle, E. S., and Pople, J. A., 1998. Gaussian 98 Pittsburgh, PA:Gaussian, Inc.
50. Helgaker, T., Jensen, H. J. Aa., Jørgensen, P., Olsen, J., Ruud, K., Ågren, H., Auer, A. A., Bak, K. L., Bakken, V., Christiansen, O., Coriani, S., Dahle, P., Dalskov, E. K., Enevoldsen, T., Fernandez, B., Hättig, C., Hald, K., Halkier, A., Heiberg, H., Hettema, H., Jonsson, D., Kirpekar, S., Kobayashi, R., Koch, H., Mikkelsen, K. V., Norman, P., Packer, M. J., Pedersen, T. B., Ruden, T. A., Sanchez, A., Saue, T., Sauer, S. P. A., Schimmelpfenning, B., Sylvester-Hvid, K. O., Taylor, P. R., and Vahtras, O., 2001. Dalton, a molecular electronic structure program, Release 1.2
51. Andersson, K., Barysz, M., Bernhardsson, A., Blomberg, M. R. A., Carissan, Y., Cooper, D. L., Cossi, M., Fleig, T., Fülscher, M. P., Gagliardi, L., De Graaf, C., Hess, B. A., Karlström, G., Lindh, R., Malmqvist, P.-Å., Neogrády, P., Olsen, J., Roos, B. O., Schimmelpfennig, B., Schütz, M., Seijo, L., Serrano-Andrés, L., Siegbahn, P. E. M., Stålring, J., Thorsteinsson, T., Veryazov, V., Wierzbowska, M., and Widmark, P.-O., 2001. Molcas Version 5.2, 2001 Sweden:Lund University.
52. Amos, R. D., Bernhardsson, A., Berning, A., Celani, P., Cooper, D. L., Deegan, M. J. O., Dobbyn, A. J., Eckert, F., Hampel, C., Hetzer, G., Knowles, P. J., Korona, T., Lindh, R., Lloyd, A. W., McNicholas, S. J., Manby, F. R., Meyer, W., Mura, M. E., Nicklass, A., Palmieri, P., Pitzer, R., Rauhut, G., Schütz, M., Schumann, U., Stoll, H., Stone, A. J., Tarroni, R., Thorsteinsson, T., and Werner, H.-J., 2002. Molpro, a package of ab initio programs designed Edited by:Werner, H.-J., and Knowles, P. J., version 2002.6
53. Stanton, J. F., Gauss, J., Watts, J. D., Nooijen, M., Oliphant, N., Perera, S. A., Szalay, P. G., Lauderdale, W. J., Gwaltney, S. R., Beck, S., Balková, A., Bernholdt, D. E., Baeck, K.-K., Rozyczko, P., Sekino, H., Hober, C., and Bartlett, R. J., 1998. ACES II, a program product of the Quantum Theory Project, University of Florida. Integral packages included are VMOL J. Almlöf and P. R. Taylor. VPROPS (P. R. Taylor);ABACUS (T. Helgaker, H. J. Aa., Jensen, P., Jørgensen, J., Olsen and P. R. Taylor)
54. Nordholm, S., and Bacskay, G., 1976. Chem. Phys. Lett., 42:253
55. Foresman, J. B., Head-Gordon, M., Pople, J. A., and Frisch, M. J., 1992. J. Phys. chem., 96:135
56. Cowan, R. D., and Griffin, M., 1976. J. opt. Soc. Am., 66:1010
57. Martin, R. L., 1983. J. phys. Chem., 87:750
58. Borden, W. T., 1998. Chem. Commun., 1919
59. Ma, B., and Schaefer, H. F., III. 1994. J. Am. chem. Soc., 116:3539
60. Hill, B. T., Zhu, Z., Boeder, A., Hadad, C. M., and Platz, M. S., 2002. J. phys. Chem. A, 106:4970
61. Ben-Nun, M., and Martinez, T. J., 2000. Chem. Phys., 259:237
62. Haworth, N. L., Smith, M. H., Bacskay, G. B., and Mackie, J. C., 2000. J. phys. Chem. A, 104:7600