Block-localized wavefunction (BLW) method at the density functional theory (DFT) level

Journal of Physical Chemistry A

Volumn 111, Issue 34, 2007, Pages 8291-8301

  Mo, Yirong ^a   Song, Lingchun ^a   Lin, Yuchun ^a  

^a WESTERN MICHIGAN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPUTER SOFTWARE; MOLECULAR ORBITALS; RESONANCE;

BLOCK-LOCALIZED WAVEFUNCTION (BLW); ELECTRON DEREALIZATION;

WAVE FUNCTIONS;

ALLYL COMPOUND; METHYLAMINE; WATER;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMISTRY; ELECTRON; QUANTUM THEORY; THERMODYNAMICS;

ALGORITHMS; ALLYL COMPOUNDS; ELECTRONS; METHYLAMINES; MODELS, CHEMICAL; QUANTUM THEORY; THERMODYNAMICS; WATER;

EID: 34548598669     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0724065     Document Type: Article

References (178)

1. Lewis, G. N. J. Am. Chem. Soc. 1916, 38, 762.
2. Years of Chemical Bonding; Frenking, G., Shaik, S., Eds.; Journal of Computational Chemistry; Wiley; New York, 2007; Vol. 28, No. 1, pp 1 (special issue).
3. Heitler, W.; London, F. Z. Phys. 1927, 44, 455.
4. Slater, J. C. Phys. Rev. 1931, 37, 481.
5. Slater, J. C. Phys. Rev. 1931, 37, 1109.
6. Pauling, L. J. Am. Chem. Soc. 1931, 53, 3225.
7. Pauling, L. J. Am. Chem. Soc. 1931, 53, 1367.
8. Pauling, L. C. The Nature of the Chemical Bond, 3rd ed.; Cornell University Press: Ithaca, NY, 1960.
9. Wheland, G. W. Resonance in Organic Chemistry; Wiley & Sons: New York, 1955.
10. Foster, J. M.; Boys, S. F. Rev. Mod. Phys. 1960, 32, 300.
11. Edmiston, C.; Ruedenberg, K. Rev. Mol. Phys. 1963, 35, 457.
12. Pipek, J.; Mezey, P. G. J. Chem. Phys. 1989, 90, 4916.
13. Foster, J. P.; Weinhold, F. J. Am. Chem. Soc. 1980, 102, 7211.
14. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
15. Valence Bond Theory; Cooper, D. L., Ed.; Elsevier: Amsterdam, 2002.
16. Zhang, Q.; Li, X. J. Mol. Struct. 1989, 189, 413.
17. Hiberty, P. C. THEOCHEM 1997, 398-399, 35.
18. Mcweeny, R. Int. J. Quantum Chem. 1999, 74, 87.
19. Gallup, G. A.; Vance, R. L.; Collins, J. R.; Norbeck, J. M. Adv. Quantum Chem. 1982, 16, 229.
20. Cooper, D. L.; Gerratt, J.; Raimondi, M. Nature 1986, 323, 699.
21. Cooper, D. L.; Gerratt, J.; Raimondi, M. Chem. Rev. 1991, 91, 929.
22. Thorsteinsson, T.; Cooper, D. L. J. Math. Chem. 1998, 23, 105.
23. Wu, W.; Shaik, S. Chem. Phys. Lett. 1999, 301, 37.
24. Dijkstra, F.; van Lenthe, J. H. J. Chem. Phys. 2000, 113, 2100.
25. Li, J.; McWeeny, R. Int. J. Quantum Chem. 2002, 89, 208.
26. Shaik, S.; Shurki, A. Angew. Chem., Int. Ed. 1999, 38, 586.
27. Hiberty, P. C.; Shaik, S. J. Comput. Chem. 2007, 28, 137.
28. Wu, W.; Wu, A.; Mo, Y.; Lin, M.; Zhang, Q. Int. J. Quantum Chem. 1998, 67, 287.
29. Wu, W.; Song, L.; Mo, Y.; Zhang, Q. XIAMEN-99: An ab initio spin-free valence bond (VB) program; Xiamen University: Xiamen, 2000.
30. Song, L.; Mo, Y.; Zhang, Q.; Wu, W. J. Comput. Chem. 2005, 26, 514.
31. Truhlar, D. G. J. Comput. Chem. 2007, 28, 73.
32. Warshel, A.; Weiss, R. M. J. Am. Chem. Soc. 1980, 102, 6218.
33. Åqvist, J.; Warshel, A. Chem. Rev. 1993, 93, 2523.
34. Warshel, A. Computer Simulation of Chemical Reactions in Enzymes and Solutions; John Wiley & Sons: New York, 1991.
35. Chang, Y.-T.; Miller, W. H. J. Phys. Chem. 1990, 94, 5884.
36. Bernardi, F.; Olivucci, M.; Robb, M. A. J. Am. Chem. Soc. 1992, 114, 1606.
37. Chen, G.; Lu, D.; Goddard, W. A., III. J. Chem. Phys. 1994, 101, 5860.
38. Lu, D.; Chen, G.; Perry, J. W.; Goddard, W. A., III. J. Am. Chem. Soc. 1994, 116, 10679.
39. Shaik, S.; Hiberty, P. C. Adv. Quantum Chem. 1995, 26, 99.
40. Cullen, J. M. Int. J. Quantum Chem. 1995, 56, 97.
41. Grochowski, P.; Lesyng, B.; Bała, P.; McCammon, J. A. Int. J. Quantum Chem. 1998, 60, 1143.
42. Lobaugh, J.; Voth, G. A. J. Chem. Phys. 1996, 104, 2056.
43. Bała, P.; Grochowski, P.; Lesyng, B.; McCammon, J. A. J. Am. Chem. Soc. 1996, 100, 2535.
44. Thompson, W. H.; Blanchard-Desce, M.; Hynes, J. T. J. Phys. Chem. A 1998, 102, 7712.
45. Thompson, W. H.; Blanchard-Desce, M.; Alain, V.; Muller, J.; Fort, A.; Barzoukas, M.; Hynes, J. T. J. Phys. Chem. A 1999, 103, 3766.
46. Sagnella, D. E.; Tuckerman, M. E. J. Chem. Phys. 1998, 108, 2073.
47. Day, T. J. F.; Soudackov, A. V.; Cuma, M.; Schmitt, U. W.; Voth, G. A. J. Chem. Phys. 2002, 117, 5839.
48. Valone, S. M.; Atlas, S. R. J. Chem. Phys. 2004, 120, 7262.
49. Shurki, A.; Crown, H. A. J. Phys. Chem. B 2005, 109, 23638.
50. Maupin, C. M.; Wong, K. F.; Soudackov, A. V.; Kim, S.; Voth, G. A. J. Phys. Chem. A 2006, 110, 631.
51. Bearpark, M. J.; Boggio-Pasqua, M.; Robb, M. A.; Ogliaro, F. Theor. Chem. Acc. 2006, 116, 670.
52. Schmitt, U. W.; Voth, G. A. J. Phys. Chem. B 1998, 102, 5547.
53. Schmitt, U. W.; Voth, G. A. J. Chem. Phys. 1999, 11, 9361.
54. Kim, Y.; Corchado, J. C.; Villa, J.; Xing, J.; Truhlar, D. G. J. Chem. Phys. 2000, 112, 2718.
55. Albu, T. V.; Corchado, J. C.; Truhlar, D. G. J. Phys. Chem. A 2001, 105, 8465.
56. Vuilleumier, R.; Borgis, D. Isr. J. Chem. 1999, 39, 457.
57. Lin, H.; Zhao, Y.; Tishchenko, O.; Truhlar, D. G. J. Chem. Theory Comput. 2006, 2, 1237.
58. Schlegel, H. B.; Sonnenberg, J. L. J. Chem. Theory Comput. 2006, 2, 905.
59. Linares, M.; Braida, B.; Humbel, S. J. Phys. Chem. A 2006, 110, 2505.
60. Vuilleumier, R.; Borgis, D. Chem. Phys. Lett. 1998, 284, 71.
61. Marcus, R. A. J. Chem. Phys. 1956, 24, 966.
62. Marcus, R. A. Annu. Rev. Phys. Chem. 1964, 15, 155.
63. Hush, N. S. Electrochim. Acta 1968, 13, 1005.
64. Marcus, R. A.; Sutin, N. Biochim. Biophys. Acta 1985, 811, 265.
65. Mulliken, R. S. J. Am. Chem. Soc. 1952, 74, 811.
66. Logan, J.; Newton, M. D. J. Chem. Phys. 1983, 78, 4086.
67. Ohta, K.; Closs, G. L.; Morokuma, K.; Green, N. J. J. Am. Chem. Soc. 1986, 108, 1319.
68. Cave, R. J.; Baxter, D. V.; Goddard, W. A., III; Baldeschwieler, J. D. J. Chem. Phys. 1987, 87, 926.
69. Farazdel, A.; Dupuis, M.; Clementi, E.; Aviram, A. J. Am. Chem. Soc. 1990, 112, 4206.
70. Farazdel, A.; Dupuis, M. J. Comput. Chem. 1991, 12, 276.
71. Newton, M. D. Chem. Rev. 1991, 91, 767.
72. Cave, R. J.; Newton, M. D. J. Chem. Phys. 1997, 106, 9213.
73. Rust, M.; Lappe, J.; Cave, R. J. J. Phys. Chem. A 2002, 106, 3930.
74. Voityuk, A. A.; Rösch, N. J. Chem. Phys. 2002, 117, 5607.
75. Pourtois, G.; Beljonne, D.; Cornil, J.; Ratner, M. A.; Bredas, J. L. J. Am. Chem. Soc. 2002, 124, 4436.
76. Mo, Y.; Wu, W.; Zhang, Q. J. Chem. Phys. 2003, 119, 6448.
77. Improta, R.; Barone, V.; Newton, M. D. Chem. Phys. Chem. 2006, 7, 1211.
78. Prytkova, T. R.; Kurnikov, I. V.; Beratan, D. N. J. Phys. Chem. B 2005, 109, 1618.
79. Hong, G. Y.; Rosta, E.; Warshel, A. J. Phys. Chem. B 2006, 110, 19570.
80. Villa, J.; Bentzien, J.; Gonzalez-Lafont, A.; Lluch, J. M.; Bertran, J.; Warshel, A. J. Comput. Chem. 2000, 21, 607.
81. Goddard, W. A. I. Phys. Rev. 1967, 157, 73.
82. Bobrowicz, F. W.; Goddard, W. A., III. The self-consistent field equations for generalized valence bond and open-shell Hartree-Fock wave functions. In Methods of Electronic Structure Theory; Schaefer, H. F., III, Ed.; Plenum: New York, 1977; pp 79.
83. Mo, Y.; Peyerimhoff, S. D. J. Chem. Phys. 1998, 109, 1687.
84. Mo, Y.; Gao, J.; Peyerimhoff, S. D. J. Chem. Phys. 2000, 112, 5530.
85. Mo, Y. J. Chem. Phys. 2003, 119, 1300.
86. Mo, Y. J. Org. Chem. 2004, 69, 5563.
87. Mo, Y.; Schleyer, P. v. R. Chem. Eur. J. 2006, 12, 2009.
88. Mo, Y. Curr. Org. Chem. 2006, 10, 779.
89. Mo, Y.; Song, L.; Wu, W.; Zhang, Q. J. Am. Chem. Soc. 2004, 126, 3974.
90. Kohn, W. Rev. Mod. Phys. 1998, 71, 1253.
91. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, 1133.
92. Bickelhaupt, F. M.; Baerends, E. J. Kohn-Sham density functional theory: Predicting and understanding chemistry. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; Wiley-VCH: New York, 1999; Vol. 15, pp 1.
93. Zhao, Y.; Schultz, N. E.; Truhlar, D. G. J. Chem. Theory Comput. 2006, 2, 364.
94. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. J.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347.
95. Wu, W.; Mo, Y.; Cao, Z.; Zhang, Q. A spin-free approach for valence bond theory and its applications. In Valence Bond Theory; Cooper, D. L., Ed.; Elsevier: Amsterdam, 2002; Vol. 10, pp 143.
96. Mulliken, R. S.; Parr, R. G. J. Chem. Phys. 1951, 19, 1271.
97. Sovers, O. J.; Kern, C. W.; Pitzer, R. M.; Karplus, M. J. Chem. Phys. 1968, 49, 2592.
98. Kollmar, H. J. Am. Chem. Soc. 1979, 101, 4832.
99. Daudey, J. P.; Trinquier, G.; Barthelat, J. C.; Malrieu, J. P. Tetrahedron 1980, 36, 3399.
100. Hush, N. S. Trans. Faraday Soc. 1961, 57, 557.
101. Gianinetti, E.; Raimondi; Tornaghi, E. Int. J. Quantum Chem. 1996, 60, 157.
102. Gianinetti, E.; Vandoni, I.; Famulari, A.; Raimondi, M. Adv. Quantum Chem. 1998, 31, 251.
103. Famulari, A.; Specchio, R.; Gianinetti, E.; Raimondi, M. Ab Initio computational approaches to weakly interacting systems in the framework of the valence bond theory: from small to large van der Waals molecules. In Valence Bond Theory; Cooper, D. L., Ed.; Elsevier: Amsterdam, 2002; Vol. 10, pp 313.
104. Famulari, A.; Gianinetti, E.; Raimondi, M.; Sironi, M. Int. J. Quantum Chem. 1998, 69, 151.
105. Mo, Y.; Wu, W.; Song, L.; Lin, M.; Zhang, Q.; Gao, J. Angew. Chem., Int. Ed. 2004, 43, 1986.
106. Mo, Y.; Gao, J. Acc. Chem. Res. 2007, 40, 113.
107. Mo, Y.; Subramanian, G.; Ferguson, D. M.; Gao, J. J. Am. Chem. Soc. 2002, 124, 4832.
108. Mo, Y.; Gao, J. J. Phys. Chem. B 2006, 110, 2976.
109. Mo, Y.; Schleyer, P. v. R.; Wu, W.; Lin, M.; Zhang, Q.; Gao, J. J. Phys. Chem. A 2003, 107, 10011.
110. Mo, Y.; Gao, J. J. Phys. Chem. A 2001, 105, 6530.
111. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
112. Progress in Density Functional Theory; Frenking, G., Ed.; Journal of Computational Chemistry; Wiley: New York, 1999; Vol. 20, p 1 (special issue).
113. Baer, R.; Neuhauser, D. Phys. Rev. Lett. 2005, 94, Art. No. 043002.
114. Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2006, 110, 10478.
115. Champagne, B.; Bulat, F. A.; Yang, W. T.; Bonness, S.; Kirtman, B. J. Chem. Phys. 2006, 125, Art. No. 194114.
116. Zimmerli, U.; Parrinello, M.; Koumoutsakos, P. J. Chem. Phys. 2004, 120, 2693.
117. Becke, A. D.; Johnson, E. R. J. Chem. Phys. 2005, 122, Art. No. 154104.
118. Grimme, S. J. Comput. Chem. 2006, 27, 1787.
119. Pulay, P. Chem. Phys. Lett. 1982, 73, 393.
120. Mo, Y. J. Mol. Mod. 2006, 12, 665.
121. Wheland, G. W. The Theory of Resonance; John Wiley & Sons: New York, 1944.
122. Hrovat, D. A.; Borden, W. T. J. Phys. Chem. 1994, 98, 10460.
123. Glendening, E. D.; Hrabal, J. A. J. Am. Chem. Soc. 1997, 119, 12940.
124. Kemnitz, C. R.; Loewen, M. J. J. Am. Chem. Soc. 2007, 129, 2521.
125. Wiberg, K. B.; Breneman, C. M.; LePage, T. J. J. Am. Chem. Soc. 1990, 112, 61.
126. Gobbi, A.; Frenking, G. J. Am. Chem. Soc. 1994, 116, 9275.
127. Mo, Y.; Lin, Z.; Wu, W.; Zhang, Q. J. Phys. Chem. 1996, 100, 6469.
128. Barbour, J. B.; Karty, J. M. J. Org. Chem. 2004, 69, 648.
129. Sussman, J. L.; Harel, M.; Frolow, F.; Oefner, C.; Goldman, A.; Toker, L.; Silman, I. Science 1991, 253, 872.
130. Ma, J. C.; Dougherty, D. A. Chem. Rev. 1997, 97, 1303.
131. Gallivan, J. P.; Dougherty, D. A. Proc. Natl. Acad. Sci. U.S.A. 1999, 96, 9459.
132. Siu, F. M.; Ma, N. L.; Tsang, C. W. Chem. Eur. J. 2004, 10.
133. Hughes, R. M.; Waters, M. L. J. Am. Chem. Soc. 2006, 128, 13586.
134. Dougherty, D. A. Science 1996, 271, 163.
135. Mecozzi, S.; West, A. P.; Dougherty, D. A. J. Am. Chem. Soc. 1996, 118, 2307.
136. Gentle, I. R.; Ritchie, G. L. D. J. Phys. Chem. 1989, 93, 7740.
137. Caldwell, J. W.; Kollman, P. A. J. Am. Soc. Chem. 1995, 117, 4177.
138. Cubero, E.; Luque, F. J.; Orozco, M. Proc. Natl. Acad. Sci. U.S.A. 1998, 95, 5976.
139. Nicholas, J. B.; Hay, B. P.; Dixon, D. A. J. Phys. Chem. A 1999, 103, 1394.
140. Eriksson, M. A. L.; Morgantini, P. Y.; Kollman, P. A. J. Phys. Chem. B 1999, 103, 4474.
141. Cubero, E.; Orozco, M.; Luque, F. J. J. Phys. Chem. A 1999, 103, 315.
142. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
143. Kim, K. S.; Lee, J. Y.; Lee, S. J.; Ha, T.-K.; Kim, D. H. J. Am. Chem. Soc. 1994, 116, 7399.
144. Tomasi, J.; Persico, M. Chem. Rev. 1994, 94, 2027.
145. Cramer, C. J.; Truhlar, D. G. Chem. Rev. 1999, 99, 2161.
146. Jorgensen, W. L. Acc. Chem. Res. 1989, 22, 184.
147. van Gunsteren, W. F.; Berendsen, H. J. C. Angew. Chem., Int. Ed. 1990, 29, 992.
148. Amovilli, C.; Barone, V.; Cammi, R.; Cances, E.; Cossi, M.; Mennucci, B.; Pomelli, C. S.; Tomasi, J. Adv. Quantum Chem. 1999, 32, 227.
149. Orozco, M.; Luque, F. J. Chem. Rev. 2003, 100, 4187.
150. Gao, J.; Garcia-Viloca, M.; Poulsen, T. D.; Mo, Y. Adv. Phys. Org. Chem. 2003, 38, 161.
151. MacKerell, A. D.; Bashford, D.; Bellott, M.; Dunbrack, R. L.; Evanseck, J. D.; Field, M. J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S.; Joseph-McCarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, F. T. K.; Matto, C.; Michnick, S.; Ngo, T.; Nguyen, D. T.; Prodhom, B.; Eeiher, W. E.; Roux, B.; Schlenkrich, M.; Smith, J. C.; Stobe, R.; Straub, J.; Watanabe, M.; Wiorkiewicz-Kuczera, J.; Yin, D.; Karplus, M. J. Phys. Chem. B 1998, 102, 3586.
152. Kollman, P. A.; Merz, K. M. Acc. Chem. Res. 1990, 23, 246.
153. Kaminski, G. A.; Friesner, R. A.; Tirado-Rives, J.; Jorgensen, W. L. J. Phys. Chem. B 2001, 105, 6474.
154. Gao, J. J. Comput. Chem. 1997, 18, 1062.
155. Rick, S. W.; Stuart, S. J.; Berne, B. J. J. Chem. Phys. 1994, 101, 6141.
156. Thompson, M. A.; Schenter, G. K. J. Phys. Chem. 1995, 99, 6374.
157. Banks, J. L.; Kaminski, G. A.; Zhou, R.; Mainz, D. T.; Berne, B. J.; Friesner, R. A. J. Chem. Phys. 1999, 110, 741.
158. Mahoney, M. W.; Jorgensen, W. L. J. Chem. Phys. 2001, 114, 9337.
159. Lamoureux, G.; Roux, B. J. Chem. Phys. 2003, 119, 3025.
160. Curutchet, C.; Bofill, J. M.; Hernandez, B.; Orozco, M.; Luque, F. J. J. Comput. Chem. 2003, 24, 1263.
161. Wu, Y.; Yang, Z. Z. J. Phys. Chem. A 2004, 108, 7563.
162. Thompson, W. H.; Hynes, J. T. J. Am. Chem. Soc. 2000, 122, 6278.
163. Robertson, W. H.; Johnson, M. A. Annu. Rev. Phys. Chem. 2003, 54, 173.
164. Nadig, G.; Van Zant, L. C.; Dixon, S. L.; Merz, K. M., Jr. J. Am. Chem. Soc. 1998, 120, 5593.
165. van der Vaart, A.; Merz, K. M., Jr. J. Am. Chem. Soc. 1999, 121, 9182.
166. Dal Peraro, M.; Raugei, S.; Carloni, P.; Klein, M. L. Chem. Phys. Chem. 2005, 6, 1715.
167. Kitaura, K.; Morokuma, K. Int. J. Quantum Chem. 1976, 10, 325.
168. Stevens, W. J.; Fink, W. H. Chem. Phys. Lett. 1987, 139, 15.
169. Gutowski, M.; Piela, L. Mol. Phys. 1988, 64, 337.
170. Cybulski, S. M.; Scheiner, S. Chem. Phys. Lett. 1990, 166, 57.
171. Moszynski, R.; Heijmen, T. G. A.; Jeziorski, B. Mol. Phys. 1994, 88, 741.
172. Glendening, E. D.; Streitwieser, A. J. Chem. Phys. 1994, 100, 2900.
173. van der Vaart, A.; Merz, K. M., Jr. J. Phys. Chem. A 1999, 103, 3321.
174. Cao, Z.; Lin, M.; Zhang, Q.; Mo, Y. J. Phys. Chem. A 2004, 108, 4277.
175. Löwdin, P.-O. Adv. Quantum Chem. 1970, 5, 185.
176. Reed, A. E.; Weinhold, F. Isr. J. Chem. 1991, 31, 277.
177. Mo, Y.; Gao, J. J. Comput. Chem. 2000, 21, 1458.
178. Mo, Y.; Gao, J. J. Phys. Chem. A 2000, 104, 3012.