Electron transfer in environmental systems: A frontier for theoretical chemistry

Theoretical Chemistry Accounts

Volumn 116, Issue 1-3, 2006, Pages 124-136

  Rosso, Kevin M ^a   Dupuis, Michel ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

Electron transfer; Electronic coupling matrix element; Iron; Manganese; Polaron; Reorganization energy

Indexed keywords

EID: 33748265331     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-005-0016-x     Document Type: Article

References (119)

1. Stumm W, Morgan JJ (1981) Aquatic chemistry. Wiley, New York
2. Zachara JM, Fredrickson JK, Li SM, Kennedy DW, Smith SC, Gassman PL (1998) Am Mineral 83:1426
3. Rosso KM, Smith DMA, Wang ZM, Ainsworth CC, Fredrickson JK (2004) J Phys Chem 108:3292
4. Newman DK, Kolter R (2000) Nature 405:94
5. Nurmi JT, Tratnyek PG (2002) Environ Sci Technol 36:617
6. Maurice PA, Hochella MF Jr, Parks GA, Sposito G, Schwertmann U (1995) Clays Clay Miner 43:29
7. Stone AT, Morgan JJ (1987) In: Stumm W (ed) Aquatic surface chemistry, Wiley. New York, p 221
8. Ilton ES, Haiduc A, Moses CO, Heald SM, Elbert DC, Veblen DR (2004) Geochim Cosmochim Acta 68:2417
9. Peterson ML, White AF, Brown GE Jr, Parks GA (1997) Environ Sci Technol 31:1573
10. Cui DQ, Eriksen TE (1996) Environ Sei Technol 30:2263
11. Scott MJ, Morgan JJ (1996) Environ Sci Technol 30:1990
12. Eisner M, Haderlein SB, Kellerhals T, Luzi S, Zwank L, Angst W, Schwarzenbach RP (2004) Environ Sci Technol 38:2058
13. Strathmann TJ, Stone AT (2003) Geochim Cosmochim Acta 67:2775
14. Pecher K, Haderlein SB, Schwarzenbach RP (2002) Environ Sci Technol 36:1734
15. Amonette JE, Workman DJ, Kennedy DW, Fruchter JS, Gorby YA (2000) Environ Sci Technol 34:4606
16. Butler EC, Hayes KF (1998) Environ Sci Technol 32:1276
17. Marcus RA (1956) J Chem Phys 24:966
18. Sutin N (1962) Annu Rev Nucl Sci 12:285
19. Dogonadze RR, Kuznetsov AM, Zakaraya MG, Ulstrup J, Inst Electrochem MU (1979) Tunneling Biol Syst [Proc Symp], p 145
20. Hush NS (1967) Prog Inorg Chem 8:391
21. Bricker O (1965) Am Mineral 50:1296
22. Diem D, Stumm W (1984) Geochim Cosmochim Acta 48:1571
23. Singer PC, Stumm W (1970) Science 167:1121
24. Lowson RT (1982) Chem Rev 82:461
25. Millero FJ (1985) Geochim Cosmochim Acta 49:547
26. Millero FJ, Sotolongo S, Izaguirre M (1987) Geochim Cosmochim Acta 51:793
27. Millero FJ, Izaguirre M (1989) J Sol Chem 18:585
28. Millero FJ (1989) Mar Chem 28:1
29. King DW, Lounsbury HA, Millero FJ (1995) Environ Sci Technol 29:818
30. King DW (1998) Environ Sci Technol 32:2997
31. Morgan JJ (2005) Geochim Cosmochim Acta 69:35
32. Hem JD (1963) US Geol Soc Water Supp 1667-A:A1
33. Morgan JJ (1967) In: Faust S, Hunter J (eds) Principles and applications of water chemistry. Wiley, New York, p 561
34. Sellers RM, Simic MG (1976) J Am Chem Soc 98:6145
35. Bakac A, Espenson JH (1993) Ace Chem Res 26:519
36. Bakac A, Scott SL, Espenson JH, Rodgers KR (1995) J Am Chem Soc 117:6483
37. Mulvaney P, Swayambunathan V, Grieser F, Meisel D (1988) J Phys Chem 92:6732
38. Mulvaney P, Cooper R, Grieser F, Meisel D (1988) Langmuir 4:1206
39. Mulvaney P, Swayambunathan V, Grieser F, Meisel D (1990) Langmuir 6:555
40. Rosso KM, Smith DMA, Dupuis M (2003) J Chem Phys 118:6455
41. Williams AGB, Scherer MM (2004) Environ Sci Technol 38:4782
42. Rosso KM, Zachara JM, Fredrickson JK, Gorby YA, Smith SC (2003) Geochim Cosmochim Acta 67:1081
43. Freier S, Greenshpan P, Hillman P, Shechter H (1962) Phys Lett 2:191
44. Lielmezs J, Chaklader ACD (1965) J Appl Phys 36:866
45. Ma Y, Johnson PD, Wassdahl N, Guo J, Skytt P, Nordgren J, Kevan SD, Rubensson J-E, Boske T, Eberhardt W (1993) Phys Rev B 48:2109
46. Mochizuki S (1977) Physica Status Solidi A 41:591
47. Morin FJ (1954) Phys Rev 93:1195
48. Goodenough JB (1971) In: Reiss H (ed) Progress in solid state chemistry, vol 5. Pergamon Press, Oxford, p 149
49. Dimitrijevic NM, Savic D, Micic OI, Nozik AJ (1984) J Phys Chem 88:4278
50. Cherepy NJ, Liston DB, Lovejoy JA, Deng HM, Zhang JZ (1998) J Phys Chem B 102:770
51. Rosso KM, Dupuis M (2004) J Chem Phys 120:7050
52. Sherman DM (1987) Phys Chem Miner 14:355
53. Franck J (1925) Trans Faraday Soc 21:536
54. Condon EU (1928) Phys Rev 32:858
55. Sutin N (1986) In: Zuckermann JJ (ed) Electron transfer and electochemical reactions; photochemical and other energized reactions, vol 15. VCH, New York, p 16
56. Newton MD, Sutin N (1984) Ann Rev Phys Chem 35:437
57. Landau L (1932) Phys Z Sowjet 1:89
58. Zener C (1932) Proc Roy Soc A137:696
59. Brunschwig BS, Logan J, Newton MD, Sutin N (1980) J Am Chem Soc 102:5798
60. Marcus RA, Sutin N (1985) Biochim Biophys Acta 811:265
61. Iordanova N, Dupuis M, Rosso KM (2005) J Chem Phys 122:144305
62. Nelsen SF, Blackstock SC, Kim Y (1987) J Am Chem Soc 109:677
63. Klimkans A, Larsson S (1994) Chem Phys 189:25
64. Rosso KM, Rustad JR (2000) J Phys Chem A 104:6718
65. Rosso KM, Morgan JJ (2002) Geochim Cosmochim Acta 66:4223
66. Zhang XD, Wang YN, Guo JX, Zhang QY (1999) J Photochem Photobiol A Chem 121:1
67. Kuharski RA, Bader JS, Chandler D, Sprik M, Klein ML, Impey RW (1988) J Chem Phys 89:3248
68. Rustad JR, Rosso KM, Felmy AR (2004) J Chem Phys 120:7607
69. Ando K (2001) J Chem Phys 115:5228
70. Vener MV, Leontyev IV, Basilevsky MV (2003) J Chem Phys 119:8038
71. Brunschwig BS, Ehrenson S, Sutin N (1986) J Phys Chem 90:3657
72. German ED, Kuznetsov AM (1981) Electrochim Acta 26:1595
73. Leontyev IV (2004) Theor Chem Ace 111:110
74. Farazdel A, Dupuis M, Clementi E, Aviram A (1990) J Am Chem Soc 112:4206
75. Amini A, Harriman A (2003) J Photochem Photobiol C 4:155
76. Cave RJ, Newton MD (1996) Chem Phys Lett 249:15
77. King HF, Stanton RE, Kim H, Wyatt RE, Parr RG (1967) J Chem Phys 47:1936
78. Dupuis M, Rys J, King HF (1976) J Chem Phys 65:111
79. Dupuis M (2001) Comp Phys Comm 134:150
80. Apra E, Bylaska EJ, de Jong W, Hackler MT, Hirata S, Pollack L, Smith DMA, Straatsma TP, Windus TL, Harrison RJ, Nieplocha J, Tipparaju V, Kumar M, Brown E, Cisneros G, Dupuis M, Fann GI, Fruchtl H, Garza J, Hirao K, Kendall R, Nichols JA, Tsemekhman K, Valiev M, Wolinski K, Anchell J, Bernholdt D, Borowski P, Clark T, Clerc D, Dachsel H, Deegan M, Dyall K, Elwood D, Glendening E, Gutowski M, Hess A, Jaffe J, Johnson B, Ju J, Kobayashi H, Kutteh R, Lin Z, Littlefield R, Long X, Meng B, Nakajima T, Niu S, Rosing M, Sandrone G, Stave M, Taylor H, Thomas G, van Lenthe J, Wong A, Zhang Z (2003) NWChem: a computational chemistry package designed to run on high-performance parallel supercomputers, version 4.5 (Pacific Northwest National Laboratory)
81. Mulliken RS (1952) J Am Chem Soc 64:811
82. Newton MD (2003) Coord Chem Rev 238:167
83. Stumm W, Morgan JJ (1996) Aquatic chemistry. Wiley, New York
84. Haber F, Weiss J (1934) Proc Roy Soc London A147:332
85. Fallab S (1967) Angew Chem Int Ed 6:496
86. Creutz C, Sutin N (1986) In: Zuckermann JJ (ed) Electron-transfer and electochemical reactions; photochemical and other energized reactions, vol 15. VCH, New York, p 47
87. Rosso KM, Smith DMA, Dupuis M (2004) 108:5242
88. Rosso KM, Rustad JR, Gibbs GV (2002) J Phys Chem A 106:8133
89. Martin RL, Hay PJ, Pratt LR (1998) J Phys Chem A 102:3565
90. Sham TK, Hastings JB. Perlman ML (1981) Chem Phys Lett 83:391
91. Logan J, Newton MD (1983) J Chem Phys 78:4086
92. Tembe BL, Friedman HL, Newton MD (1982) J Chem Phys 76:1490
93. Newton MD (1988) J Phys Chem 92:3049
94. Ohta K, Morokuma K (1987) J Phys Chem 91:401
95. Bu YX, Liu CB (1999) J Mol Struct Theochem 490:7
96. Bu YX, Sun HT, Niu HB (1999) J Comp Chem 20:989
97. German ED, Kuznetsov AM, Efremenko I, Sheintuch M (1999) J Phys Chem A 103:10699
98. Lind J, Shen X, Merenyi G, Jonsson BO (1989) J Am Chem Soc 111:7654
99. Richens DT (1997) The chemistry of aqua ions, Wiley, New York
100. Luther GW III (1990) In: Stumm W (ed) Aquatic chemical kinetics. Wiley, New York City, p 173
101. Goddard WA, Olafson BD (1975) Proc Natl Acad Sci USA 72:2335
102. Olafson BD, Goddard WA (1977) Proc Natl Acad Sci USA 74:1315
103. Scherlis DA, Estrin DA (2002) Int J Quantum Chem 87:158
104. Nakau T (1960) J Phys Soc Jpn 15:727
105. Cox PA (1980) Chem Phys Lett 69:340
106. Tsuda N, Nasu K, Fujimori A, Siratori K (2000) Electronic conduction in oxides, vol 94. Springer, Berlin Heidelberg New York 107.
107. van Daal HJ, Bosman AJ (1967) Phys Rev 158:736
108. Papaioannou JC, Patermarakis GS, Karayianni HS (2005) J Phys Chem Solids 66:839
109. Gleitzer C (ed) (1997) Electrical properties of oxide materials, vol 125-126. Trans Tech Publications, Switzerland, p 355
110. Bolhuis PG, Chandler D, Dellago C, Geissler PL (2002) Annu Rev Phys Chem 53:291
111. Fedurco M (2000) Coord Chem Rev 209:263
112. Gray HB, Winkler JR (2003) In: Kadish KM, Smith KM, Guilard R (eds) The Porphyrin Handbook, vol 11. Elsevier, p 51
113. Kuznetsov AM, Ulstrup J (2004) J Electroanal Chem 564:209
114. Smith DMA, Dupuis M, Vorpagel ER, Straatsma TP (2003) J Am Chem Soc 125:2711
115. Li J, Fisher CL, Chen JL, Bashford D, Noodleman L (1996) Inorg Chem 35:4694
116. Sham TK, Hastings JB, Perlman ML (1980) J Am Chem Soc 102:5904
117. Kanno H (1988) J Phys Chem 92:4232
118. Johnson DA, Nelson PG (1999) Inorg Chem 38:4949
119. Newton MD (1986) J Phys Chem 90:3734