Analysis of localization sites for an excess electron in neutral methanol clusters using approximate pseudopotential quantum-mechanical calculations

Journal of Chemical Physics

Volumn 133, Issue 14, 2010, Pages

  Mones, Letif ^a   Rossky, Peter J ^b   Turi, László ^a  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^b UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOUND STATE; CLASSICAL MOLECULAR DYNAMICS; CLUSTER ANIONS; CLUSTER CONFIGURATIONS; CLUSTER SURFACES; EXCESS ELECTRONS; FINITE SIZE; HYDROXYL GROUPS; METHANOL CLUSTERS; METHANOL MOLECULES; METHYL GROUP; MOLECULAR FRAME; NEUTRAL CLUSTERS; PSEUDOPOTENTIALS; QUANTUM-MECHANICAL CALCULATION; SURFACE STATE; TOPOLOGICAL ANALYSIS; WATER CLUSTER;

FUNCTIONAL GROUPS; MECHANICAL PROPERTIES; METHANOL; MOLECULAR DYNAMICS; QUANTUM THEORY; TOPOLOGY;

ELECTRONS;

EID: 77958096079     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3503506     Document Type: Article

References (47)

1. D. H. Paik, I. -R. Lee, D. -S. Yang, J. S. Baskin, and A. H. Zewail, Science SCIEAS 0036-8075 306, 672 (2004). 10.1126/science.1102827 (Pubitemid 39440912)
2. N. I. Hammer, J. -W. Shin, J. M. Headrick, E. G. Diken, J. R. Roscioli, G. H. Weddle, and M. A. Johnson, Science SCIEAS 0036-8075 306, 675 (2004). 10.1126/science.1102792 (Pubitemid 39440913)
3. J. R. R. Verlet, A. E. Bragg, A. Kammrath, O. Cheshnovsky, and D. M. Neumark, Science SCIEAS 0036-8075 307, 93 (2005). 10.1126/science.1106719 (Pubitemid 40093484)
4. L. Ma, K. Majer, F. Chirot, and B. v. Issendorff, J. Chem. Phys. JCPSA6 0021-9606 131, 144303 (2009). 10.1063/1.3245859
5. C. Desfraņois, H. Abdoul-Carime, N. Khefila, J. P. Schermann, V. Brenner, and P. Millie, J. Chem. Phys. JCPSA6 0021-9606 102, 4952 (1995). 10.1063/1.469543
6. A. Kammrath, J. R. R. Verlet, G. B. Griffin, and D. M. Neumark, J. Chem. Phys. JCPSA6 0021-9606 125, 171102 (2006). 10.1063/1.2355484 (Pubitemid 44707811)
7. A. Kammrath, G. B. Griffin, J. R. R. Verlet, R. M. Young, and D. M. Neumark, J. Chem. Phys. JCPSA6 0021-9606 126, 244306 (2007). 10.1063/1.2747618 (Pubitemid 47141414)
8. K. Yagi, Y. Okano, T. Sato, Y. Kawashima, T. Tsuneda, and K. Hirao, J. Phys. Chem. A JPCAFH 1089-5639 112, 9845 (2008). 10.1021/jp802927d
9. T. Frigato, J. VandeVondele, B. Schmidt, C. Schütte, and P. Jungwirth, J. Phys. Chem. A JPCAFH 1089-5639 112, 6125 (2008). 10.1021/jp711545s
10. L. Turi, W. -S. Sheu, and P. J. Rossky, Science SCIEAS 0036-8075 309, 914 (2005). 10.1126/science.1115808 (Pubitemid 41099923)
11. L. Turi,. Madarász, and P. J. Rossky, J. Chem. Phys. JCPSA6 0021-9606 125, 014308 (2006). 10.1063/1.2213965 (Pubitemid 44025489)
12. . Madarász, P. J. Rossky, and L. Turi, J. Chem. Phys. JCPSA6 0021-9606 130, 124319 (2009). 10.1063/1.3094732
13. L. Turi, J. Chem. Phys. JCPSA6 0021-9606 110, 10364 (1999). 10.1063/1.478969
14. Z. Kotler, E. Neria, and A. Nitzan, Comput. Phys. Commun. CPHCBZ 0010-4655 63, 243 (1991). 10.1016/0010-4655(91)90253-H
15. F. A. Webster, P. J. Rossky, and R. A. Friesner, Comput. Phys. Commun. CPHCBZ 0010-4655 63, 494 (1991). 10.1016/0010-4655(91)90272-M
16. A. Staib and D. Borgis, J. Chem. Phys. JCPSA6 0021-9606 103, 2642 (1995). 10.1063/1.470524
17. J. Zhu and R. I. Cukier, J. Chem. Phys. JCPSA6 0021-9606 98, 5679 (1993). 10.1063/1.464883
18. L. Turi, A. Mosyak, and P. J. Rossky, J. Chem. Phys. JCPSA6 0021-9606 107, 1970 (1997). 10.1063/1.474549
19. A. Mosyak, P. J. Rossky, and L. Turi, Chem. Phys. Lett. CHPLBC 0009-2614 282, 239 (1998). 10.1016/S0009-2614(97)01336-5
20. A. Mosyak, O. V. Prezhdo, and P. J. Rossky, J. Mol. Struct. JMOSB4 0022-2860 485-486, 545 (1999). 10.1016/S0022-2860(99)00189-1 (Pubitemid 29406420)
21. P. Mináry, L. Turi, and P. J. Rossky, J. Chem. Phys. JCPSA6 0021-9606 110, 10953 (1999). 10.1063/1.479032
22. L. Turi, P. Mináry, and P. J. Rossky, Chem. Phys. Lett. CHPLBC 0009-2614 316, 465 (2000). 10.1016/S0009-2614(99)01328-7
23. L. Turi and P. J. Rossky, J. Chem. Phys. JCPSA6 0021-9606 120, 3688 (2004). 10.1063/1.1642609
24. J. H. Baxendale and P. Wardman, J. Chem. Soc., Faraday Trans. I 69, 584 (1973). 10.1039/f19736900584 0300-9599
25. D. F. Feng and L. Kevan, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 80, 1 (1980) 10.1021/cr60323a001; L. Kevan, Radiat. Phys. Chem. RPCHDM 0969-806X 17, 413 (1981); L. Kevan, Chem. Phys. Lett. CHPLBC 0009-2614 66, 578 (1979). 10.1016/0009-2614(79)80343-7
26. F. Y. Jou and G. R. Freeman, Can. J. Chem. CJCHAG 0008-4042 57, 591 (1979) 10.1139/v79-095; F. Y. Jou and G. R. Freeman, J. Phys. Chem. JPCHAX 0022-3654 81, 909 (1977). 10.1021/j100524a021
27. X. Shi, F. H. Long, H. Lu, and K. B. Eisenthal, J. Phys. Chem. JPCHAX 0022-3654 99, 6917 (1995). 10.1021/j100018a024
28. P. K. Walhout, J. C. Alfano, Y. Kimura, C. Silva, P. Reid, and P. F. Barbara, Chem. Phys. Lett. CHPLBC 0009-2614 232, 135 (1995). 10.1016/0009-2614(94)01314-L
29. C. M. Stuart, M. J. Tauber, and R. A. Mathies, J. Phys. Chem. A JPCAFH 1089-5639 111, 8390 (2007). 10.1021/jp068283q (Pubitemid 47387992)
30. H. Shen, N. Kurahashi, T. Horio, K. Sekiguchi, and T. Suzuki, Chem. Lett. CMLTAG 0366-7022 39, 668 (2010). 10.1246/cl.2010.668
31. L. Mones and L. Turi, J. Chem. Phys. JCPSA6 0021-9606 132, 154507 (2010). 10.1063/1.3385798
32. W. C. Swope, H. C. Andersen, P. H. Berens, and K. R. Wilson, J. Chem. Phys. JCPSA6 0021-9606 76, 637 (1982). 10.1063/1.442716
33. W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, J. Am. Chem. Soc. JACSAT 0002-7863 118, 11225 (1996). 10.1021/ja9621760 (Pubitemid 26399746)
34. H. J. C. Berendsen, J. P. M. Postna, W. F. van Gunsteren, A. di Nola, and J. R. Haak, J. Chem. Phys. JCPSA6 0021-9606 81, 3684 (1984). 10.1063/1.448118
35. L. Turi, M. -P. Gaigeot, N. Levy, and D. Borgis, J. Chem. Phys. JCPSA6 0021-9606 114, 7805 (2001). 10.1063/1.1365084 (Pubitemid 32486694)
36. L. Turi and D. Borgis, J. Chem. Phys. JCPSA6 0021-9606 117, 6186 (2002). 10.1063/1.1503308 (Pubitemid 35295584)
37. . Madarász, P. J. Rossky, and L. Turi, J. Chem. Phys. JCPSA6 0021-9606 126, 234707 (2007). 10.1063/1.2741514 (Pubitemid 47141496)
38. F. Wang and K. D. Jordan, Annu. Rev. Phys. Chem. ARPLAP 0066-426X 54, 367 (2003). 10.1146/annurev.physchem.54.011002.103851
39. K. D. Jordan, Science SCIEAS 0036-8075 306, 618 (2004). 10.1126/science.1104678 (Pubitemid 39440894)
40. W. L. Jorgensen, J. Phys. Chem. JPCHAX 0022-3654 90, 1276 (1986). 10.1021/j100398a015
41. A. E. Galashev and O. R. Rakhmanova, J. Struct. Chem. JSTCAM 0022-4766 46, 626 (2005). 10.1007/s10947-006-0180-4 (Pubitemid 44178606)
42. Naccess V2.1.1-Atomic Solvent Accessible Area Calculations, S. Hubbard and J. Thornton 1992-6 (http://www.bioinf.manchester.ac.uk/naccess/).
43. B. Lee and F. M. Richards, J. Mol. Biol. JMOBAK 0022-2836 55, 379 (1971). 10.1016/0022-2836(71)90324-X
44. D. Wright and M. S. El-Shall, J. Chem. Phys. JCPSA6 0021-9606 105, 11199 (1996). 10.1063/1.472919
45. V. V. Zakharov, E. N. Brodskaya, and A. Laaksonen, J. Chem. Phys. JCPSA6 0021-9606 109, 9487 (1998). 10.1063/1.477610 (Pubitemid 128672533)
46. K. A. Motakabbir, J. Schnitker, and P. J. Rossky, J. Chem. Phys. JCPSA6 0021-9606 97, 2055 (1992). 10.1063/1.463143
47. Q. Du, R. Superfine, E. Freysz, and Y. R. Shen, Phys. Rev. Lett. PRLTAO 0031-9007 70, 2313 (1993). 10.1103/PhysRevLett.70.2313