Naphthyl radical: Negative ion photoelectron spectroscopy, Franck-Condon simulation, and thermochemistry

Journal of Physical Chemistry A

Volumn 105, Issue 48, 2001, Pages 10822-10831

  Ervin, Kent M ^a   Ramond, Tanya M ^b   Davico, Gustavo E ^b,c   Schwartz, Rebecca L ^b,d   Casey, Scan M ^a   Lineberger, W Carl ^b  

^a UNIVERSITY OF NEVADA   (United States)

^b University of Colorado   (United States)

^c UNIVERSITY OF IDAHO   (United States)

^d Federal Bureau of Investigation   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON AFFINITY;

ALGORITHMS; BAND STRUCTURE; COMPUTER SIMULATION; FREE RADICALS; ISOMERS; NEGATIVE IONS; PHOTOELECTRON SPECTROSCOPY;

POLYCYCLIC AROMATIC HYDROCARBONS;

EID: 0035819034     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp011779h     Document Type: Article

References (70)

1. Wang, H.; Frenklach, M. J. Phys. Chem. 1994, 9S, 11465.
2. Barckholtz, C.; Barckholtz, T. A.; Hadad, C. M. J. Am. Chem. Soc. 1999,121,491.
3. Cook, D. J.; Saykally, R. J. Astrophys. J. 1998, 493, 793.
4. Hecht, S. S.; Carmella, S. G.; Murphy, S. E.; Folles, P. G.; Chung, F. L. J. Cell. Biochem. Suppl. 1993, 77F, 27.
5. Pope, C. J.; Marr. J. A.; Howard, J. B. J. Pliys. Chem. 1993, 97, 11001.
6. Richter, H.; Mazyar, O. A.; Sumathi, R.; Green, W. H.; Howard, J. B.; Bozzelli, J. W. J. Phys. Chem. A 2001, 705, 1561.
7. Davico, G. E.; Bierbaum, V. M.; DePuy, C. H.; Ellison, G. B.; Squires, R. R. J. Am. Chem. Soc. 1995, 777, 2590.
8. Reed, D. R.; Kass, S. R. J. Mass Spectrom. 2000, 35, 534.
9. Lardin, H. A.; Squires, R. R.; Wenthold, P. G. J. Mass Spectrom. 2001, 36, 607.
10. Cioslowski, J.; Liu, G.; Martinov, M.; Piskorz, P.; Moncrieff, D. J. Am. Chem. Soc. 1996, 118, 5261.
11. Ervin, K. M. Chem. Rev. 2001, 707, 391.
12. Berkowitz, J.; Ellison, G. B.; Gutman, D. J. Pliys. Chem. 1994, 98, 2744.
13. Meot-Ner (Mautner), M.; Liebman, J. F.; Kafafi, S. A. J. Am. Chem. Soc. 1988, 770, 5937.
14. DePuy, C. H.; Bierbaum, V. M.; Damrauer, R. J. Am. Chem. Soc. 1984, 706, 4051.
15. DePuy, C. H.; Gronert, S.; Barlow, S. E.; Bierbaum, V. M.; Damrauer, R. J. Am. Chem. Soc. 1989, 777, 1968.
16. Wenthold, P. G.; Hu, J.; Squires, R. R. J. Am. Chem. Soc. 1996, 118, 11865.
17. McLuckey, S. A.; Cameron, D.; Cooks, R. G. 7. Am. Chem. Soc. 1981, 705, 1313.
18. Cooks, R. G.; Koskinen, J. T.; Thomas, P. D. J. Mass Spectrom. 1999, 34, 85.
19. Armentrout, P. B. J. Am. Soc. Mass Spectrom. 2000, 77, 371.
20. Wenthold, P. G. J. Am. Soc. Mass Spectrom. 2000, 77, 601.
21. Ervin, K. M. Int. J. Mass Spectrom. 2000, 795/796, 271.
22. Drahos, L.; Vékey, K. J. Mass Spectrom. 1999, 34, 79.
23. Armentrout, P. B. J. Mass Spectrom. 1999, 34, 74.
24. Leopold, D. G.; Murray, K. K.; Stevens Miller, A. E.; Lineberger, W. C. J. Chem. Phys. 1985, 83, 4849.
25. Ervin, K. M.; Ho, J.; Lineberger, W. C. / Chem. Phys. 1989, 97, 5974.
26. Ervin, K. M.; Lineberger, W. C. In Advances in Gas-Phase Ion Chemistry; Adams, N. G., Babcock, L. M., Eds.; JAI: Greenwich, CT, 1992; Vol. l, p 121.
27. Neumark, D. M.; Lykke, K. R.; Andersen, T.; Lineberger, W. C. Phys. Rev. A 1985, 32, 1890.
28. Wickham-Jones, C. T.; Ervin, K. M.; Ellison, G. B.; Lineberger, W. C. J. Chem. Phys. 1989, 97, 2762.
29. Blondel, C. Phys. Scr. 1995, T58, 31.
30. Mohr, P. J.; Taylor, B. N. J. Phys. Chem. Ref. Data 1999,28, 1713. (http://physics.nist.gov/cuu/Constants/).
31. Bartmess, J. E. In W/57" Chemistry WebBook, NIST Standard Reference Database Number 69; Mallard, W. G., Linstrom, P. J., Eds.; National Institute of Standards and Technology: Gaithersburg, MD, Feb. 2000. (http://webbook.nist.gov).
32. Gunion, R. F.; Gilles, M. K.; Polak, M. L.; Lineberger, W. C. Int. J. Mass Spectrom. Ion Processes 1992, 777, 601.
33. Robinson, M. S.; Polak, M. L.; Bierbaum, V. M.; DePuy, C. H.; Lineberger, W. C. J. Am. Chem. Soc. 1995, 7/7, 6766.
34. Wenthold, P. G.; Polak, M. L.; Lineberger, W. C. J. Phys. Chem. 1996, 700, 6920.
35. Wenthold, P. G.; Squires, R. R.; Lineberger, W. C. J. Am. Chem. Soc. 1998, 720, 5279.
36. Wenthold, P. G.; Hu, J.; Squires, R. R. J. Mass Spectrom. 1998, 33, 796.
37. Lyapustina, S.; Xu, S.; Nilles, J. M.; Bowen, K. H., Jr. J. Chem. Phys. 2000, 772, 6643.
38. Schiedt, J.; Knott, W. J.; Le Barbu, K.; Schlag, E. W.; Weinkauf, R. J. Chem. Phys. 2000, 113, 9470.
39. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
40. Wong, M. W. Chem. Phys. Lett. 1996, 256, 391.
41. Halls, M. D.; Velkovski, J.; Schlegel, H. B. Theor. Chem. Acc. 2001, 705, 413.
42. Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 98, 1358.
43. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tömasi, 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.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, L; 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.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gatissian9S, Revision A.6; Gaussian, Inc.: Pittsburgh, PA, 1998.
44. Ochterski, J. W. Vibrational Analysis in Gaussian; http://\v\vw.Gaussian.com/vib.htm Gaussian, Inc., 1999.
45. Hutchisson, E. Phys. Rev. 1930, 36, 410.
46. Hutchisson, E. Pliys. Rev. 1931, 37, 45.
47. Sharp, T. E.; Rosenstock, H. M. J. Cliem. Pliys. 1964, 41, 3453.
48. Chau, F.-t.; Dyke, J. M.; Lee, E. P.-f.; Wang, D.-c. J. Electron Spectrosc. Related Phenom. 1998, 97, 33. (See also refs 1-25 therein.)
49. Mok, D. K. W.; Lee, E. P. F.; Chau, F.-T.; Wang, D.; Dyke, J. M. J. Chem. Pliys. 2000, 113, 5791. (See also refs 21-30 therein.)
50. Mebel, A. M.; Hayashi, M.; Liang, K. K.; Lin, S. H. J. Phys. Chem. A 1999, 103, 10674. (See also refs 38-75 therein.)
51. Chen, P. In Unimolecnlar and Bimolecular Reactions Dynamics; Ng, C.-Y., Baer, T., Powis, I., Eds.; John Wiley & Sons: Chichester, 1994; p 371.
52. Ervin, K. M.; Ho, J.; Lineberger, W. C. J. Phys. Chem. 1988, 92, 5405.
53. Duschinsky, F. Acta Physicochim. URSS 1937, 7, 551.
54. Chen, P.; Logan, C. F.; and co-workers. FCF, CDECK Fortran programs, 1993.
55. Ervin, K. M. PESCAL; Fortran program, 2001.
56. Botter, R.; Dibeler, V. H.; Walker, J. A.; Rosenstock, H. M. J. Chem. Phys. 1966,44, 1271.
57. Beyer, T. S.; Swinehart, D. F. Commun. ACM 1973, 16, 379.
58. Crawford, T. D.; Stanton, J. F.; Allen, W. D.; Schaefer, H. F., III. J. Chem. Phys. 1997, 107, 10626.
59. Meot-Ner (Mautner), M.; Kafafi, S. A. J. Am. Chem. Soc. 1988, 110, 6297.
60. Ruscic, B.; Feller, D.; Dixon, D. A.; Peterson, K. A.; Hording, L. B.; Asher, R. L.; Wagner, A. F. J. Phys. Chem. A 2001, 705, 1.
61. DeTuri, V. F.; Ervin, K. M. J. Phys. Chem. A 1999, 103, 6911.
62. Gurvich, L. V.; Veyts, I. V.; Alcock, C. B. Thennodynamic Properties of Individual Substances, 4th ed.; Hemisphere Publishing Corporation: New York, 1989; Vol. l (Elements O, H (D, T), F, Cl, Br, I, He, Ne, Ar, Kr, Xe, Rn, S, N, P, and Their Compounds), Parts 1-2.
63. Gurvich, L. V.; Veyts, I. V.; Alcock, C. B. Thennodynamic Properties of Individual Substances, 4th ed.; Hemisphere: New York, 1991; Vol. 2 (Elements C, Si, Ge, Sn, Pb, and Their Compounds), Parts 1-2.
64. Irikura, K. K. In Computational Tliennochemistry. Prediction and Estimation of Molecular Thermodynamics; Irikura, K. K., Frurip, D. J., Eds.; American Chemical Society: Washington, DC, 1998; p 402.
65. Taylor, B. N.; Kuyatt, C. Guidelines for Evaluating and Expressing the Uncertainty of NISTMeasurement Results; NIST Technical Note 1297; National Institute of Standards and Technology: Washington, DC, 1994. (http://physics.nist/gov/Document/tnl297.pdO.
66. Hare, M.; Emrick, T.; Eaton, P. E.; Kass, S. R. J. Am. Chem. Soc. 1997, 779, 237.
67. Chase, M. W., Jr. J. Phys. Chem. Réf. Data 1998 (Monograph No. 9).
68. Smith, J. R.; Kirn, J. B.; Lineberger, W. C. Phys. Rev. A 1997, 55, 2036.
69. Ruscic, B. Personal communication, 2001.
70. Mordaunt, D. H.; Ashfold, M. N. R.; Dixon, R. N. J. Chem. Phys. 1996, 104, 6460.