Can a dipole-bound electron form a pseudo-atom? An atoms-in-molecules study of the hydrated electron

Journal of Physical Chemistry A

Volumn 115, Issue 45, 2011, Pages 13201-13209

  Timerghazin, Qadir K ^a   Rizvi, Inessa ^b   Peslherbe, Gilles H ^b  

^a Marquette University   (United States)

^b Dept of Electrical and Computer Engineering   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ANIONIC CLUSTERS; ATOMS-IN-MOLECULES; BASIS FUNCTIONS; BASIS SETS; CONFINED ENVIRONMENT; COUPLED-CLUSTER METHODS; ELECTRON CORRELATION EFFECT; ELECTRON DENSITIES; ELECTRONIC STRUCTURE THEORY; EXCESS ELECTRONS; HARTREE-FOCK; HYDRATED ELECTRON; LOCAL MAXIMUM; NON-NUCLEAR ATTRACTORS; PERTURBATION THEORY; POLAR SOLVENT MOLECULES; PSEUDOATOMS; QUANTUM THEORY OF ATOMS IN MOLECULES; SOLID SURFACE; SOLVENT MOLECULES; WATER CLUSTER ANIONS;

ATOMS; CARRIER CONCENTRATION; DENSITY FUNCTIONAL THEORY; DYNAMICAL SYSTEMS; ELECTRON DENSITY MEASUREMENT; ELECTRONIC DENSITY OF STATES; ELECTRONIC STRUCTURE; MOLECULES; PERTURBATION TECHNIQUES; QUANTUM THEORY;

ELECTRONS;

EID: 80855128963     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp207381t     Document Type: Article

References (49)

1. Bader, R. F. W. Atoms in Molecules: A Quantum Theory; Oxford University Press: Oxford, U.K., 1990.
2. Popelier, P. L. A. Atoms in Molecules: An Introduction; Pearson Education: London, 2000.
3. Matta, C. F.; Boyd, R. J. The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design; Wiley-VCH: New York, 2007.
4. Bersuker, G. I.; Peng, C. Y.; Boggs, J. E. J. Phys. Chem. 1993, 97, 9323
5. Luaña, V.; Costales, A.; Mori-Sanchez, P.; Blanco, M. A.; Pendas, A. M. Acta Crystallogr. 2004, A60, 434
6. Luaña, V.; Mori-Sánchez, P.; Costales, A.; Blanco, M. A.; Pendás, A. M. J. Chem. Phys. 2003, 119, 6341
7. Pendás, A. M.; Blanco, M. A.; Costales, A.; Mori-Sánchez, P.; Luaña, V. Phys. Rev. Lett. 1999, 83, 1930
8. Friis, J.; Madsen, G. K. H.; Larsen, F. K.; Jiang, B.; Marthinsen, K.; Holmestad, R. J. Chem. Phys. 2003, 119, 11359
9. Madsen, G. K. H.; Blaha, P.; Schwarz, K. J. Chem. Phys. 2002, 117, 8030
10. Bader, R. F. W.; Platts, J. A. J. Chem. Phys. 1997, 107, 8545
11. Madsen, G. K. H.; Gatti, C.; Iversen, B. B.; Damjanovic, L.; Stucky, G. D.; Srdanov, V. I. Phys. Rev. B 1999, 59, 12359
12. Madsen, G. K. H.; Iversen, B. B.; Blaha, P.; Schwarz, K. Phys. Rev. B 2001, 64, 195102
13. Iversen, B. B.; Larsen, F. K.; Souhassou, M.; Takata, M. Acta Crystallogr. 1995, B51, 580
14. Platts, J. A.; Overgaard, J.; Jones, C.; Iversen, B. B.; Stasch, A. J. Phys. Chem. A 2011, 115, 194
15. Zhikol, O. A.; Oshkalo, A. F.; Shishkin, O. V.; Prezhdo, O. V. Chem. Phys. 2003, 288, 159
16. Timerghazin, Q. K.; Peslherbe, G. H. J. Chem. Phys. 2007, 127, 064108
17. Timerghazin, Q. K.; Peslherbe, G. H. J. Phys. Chem. B 2007, 112, 520
18. Taylor, A.; Boyd, R. J. Phys. Chem. Chem. Phys. 2008, 10, 6814
19. Taylor, A.; Matta, C. F.; Boyd, R. J. J. Chem. Theory Comput. 2007, 3, 1054
20. Ben-Amotz, D. J. Phys. Chem. Lett. 2011, 2, 1216
21. Turi, L.; Sheu, W.-S.; Rossky, P. J. Science 2005, 310, 1769c
22. Turi, L.; Sheu, W.-S.; Rossky, P. J. Science 2005, 309, 914
23. Verlet, J. R. R.; Bragg, A. E.; Kammrath, A.; Cheshnovsky, O.; Neumark, D. M. Science 2005, 310, 1769b
24. Larsen, R. E.; Glover, W. J.; Schwartz, B. J. Science 2010, 329, 65
25. Larsen, R. E.; Glover, W. J.; Schwartz, B. J. Science 2011, 331, 1387
26. Jacobson, L. D.; Herbert, J. M. Science 2011, 331, 1387
27. Turi, L.; Madarász, Á. Science 2011, 331, 1387
28. Hart, E. J.; Anbar, M. The Hydrated Electron; Wiley-Interscience: New York, 1970; 288 pp.
29. Kevan, L. Acc. Chem. Res. 1981, 14, 138
30. Jordan, K. D.; Luken, W. J. Chem. Phys. 1976, 64, 2760
31. Jordan, K. D.; Wang, F. Annu. Rev. Phys. Chem. 2003, 54, 367
32. Gutowski, M.; Jordan, K. D.; Skurski, P. J. Phys. Chem. A 1998, 102, 2624
33. Gutowski, M.; Skurski, P. J. Phys. Chem. B 1997, 101, 9143
34. Gutowski, M.; Skurski, P. J. Chem. Phys. 1997, 107, 2968
35. Gutowski, M.; Skurski, P.; Boldyrev, A. I.; Simons, J.; Jordan, K. D. Phys. Rev. A 1996, 54, 1906
36. Gutowski, M.; Skurski, P.; Jordan, K. D.; Simons, J. Int. J. Quantum Chem. 1997, 64, 183
37. Skurski, P.; Gutowski, M.; Simons, J. Int. J. Quantum Chem. 2000, 80, 1024
38. Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; John Wiley and Sons: New York, 1985.
39. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, N. J.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, Revision B.01; Gaussian, Inc.: Wallingford, CT, 2009.
40. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007
41. Petersson, G. A.; Al-Laham, M. A. J. Chem. Phys. 1991, 94, 6081
42. Petersson, G. A.; Bennett, A.; Tensfeldt, T. G.; Al-Laham, M. A.; Shirley, W. A.; Mantzaris, J. J. Chem. Phys. 1988, 89, 2193
43. Cizek, J. Adv. Chem. Phys. 1969, 14, 35
44. Purvis, G. D., III; Bartlett, R. J. J. Chem. Phys. 1982, 7V6, 1910
45. AIMPAC, Available from Professor R. F. W. Bader, McMaster University, Hamilton, ON L8S 4M1, Canada, and from AIMPAC web-site (http://www.chemistry. mcmaster.ca/aimpac/).
46. Biegler-König, F.; Schönbohm, J.; Bayles, D. J. Comput. Chem. 2001, 22, 545
47. Keith, T. A. AIMAll (Version 11.06.19); TK Gristmill Software (aim.tkgristmill.com): Overland Park, KS, U.S.A., 2011.
48. Sommerfeld, T.; Jordan, K. D. J. Am. Chem. Soc. 2006, 128, 5828
49. Herbert, J. M.; Head-Gordon, M. J. Phys. Chem. A 2005, 109, 5217