Quantum chemical topology: On bonds and potentials

Structure and Bonding

Volumn 115, Issue , 2005, Pages 1-56

  Popelier, Paul L A ^a  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

Atoms in molecules; Chemical bonding; Convergence; Coulomb interaction; Electrostatic potential; Force fields; Intermolecular potential; Multipole moments; Polarisation; Quantum chemical topology; Quantum mechanics; Reduced density matrix

Indexed keywords

EID: 33748784608     PISSN: 00815993     EISSN: 16168550     Source Type: Book Series    
DOI: 10.1007/b135617     Document Type: Review

References (180)

1. Braben DW (2004) Pioneering Research. A Risk worth taking. Wiley, Hoboken, New Jersey, USA
2. Popelier PLA, Aicken FM, O'Brien SE (2000) Chemical Modelling: Applications and Theory. In: Hinchliffe A (ed) Royal Society of Chemistry Specialist Periodical Report, vol 1, Ch 3, pp 143-198
3. Popelier PLA, Smith PJ (2002) Chemical Modelling: Applications and Theory. In: Hinchliffe A (ed) Royal Society of Chemistry Specialist Periodical Report, vol 2, Ch 8, pp 391-448
4. Stone AJ (1996) The Theory of Intermolecular Forces. Clarendon, Oxford
5. Stone AJ (1978) Mol Phys 36:241
6. Stone AJ, Tough RJA (1984) Chem Phys Lett 110:123
7. Stone AJ (1981) Chem Phys Lett 83:233
8. Stone AJ, Alderton M (1985) Mol Phys 56:1047
9. Stone AJ, Price SL (1988) J Phys Chem 92:3325
10. Gordon MS, Freitag MA, Bandyopadhyay P, Jensen JH, Kairys V, Stevens WJ (2001) J Phys Chem A 105:293
11. Sokalski WA, Poirier RA (1983) Chem Phys Lett 98:86
12. Chipot C, Angyan JG, Ferenczy GG, Scheraga HA (1993) J Phys Chem 97:6628
13. Sagui C, Pedersen LG, Darden TA (2004) J Chem Phys 120:73
14. Price SL, Faerman CH, Murray CW (1991) J Comp Chem 12:1187
15. Kong Y, Ponder JW (1997) J Chem Phys 107:481
16. Koch U, Popelier PLA, Stone AJ (1995) Chem Phys Lett 228:253
17. Koch U, Egert E (1995) J Comp Chem 16:937
18. Motherwell WDS, Ammon HL, Dunitz JD, Dzyanchenko A, Erk P, Gavezzotti A et al. (2002) Acta Cryst B58:647
19. Bader RFW (1998) Encycl of Comp Chem, Schleyer PvR (ed). Wiley, Chichester
20. Bader RFW (1991) Chem Rev 91:893
21. Bader RFW (1990) Atoms in Molecules A Quantum Theory. Oxford Univ Press, Oxford
22. Bader RFW (1985) Acc Chem Res 18:9
23. Popelier PLA (2000) Atoms in Molecules An Introduction. Pearson, London
24. Bader RFW, Beddall PM (1972) J Chem Phys 56:3320
25. Schwinger J (1951) Phys Rev 82:914
26. Bader RFW, Popelier PLA (1993) Int J Quantum Chem 45:189
27. Runtz GR, Bader RFW, Messer RR (1977) Can J Chem 55:3040
28. Bader RFW, Gillespie RJ, MacDougall PJ (1988) J Am Chem Soc 110:7329
29. Abramov YA, Okamura FP (1997) Acta Cryst A53:187
30. Pendas AM, Costales A, Luana V (1997) Phys Rev B 55:4275
31. Zou PF, Bader RFW (1994) Acta Cryst A50:714
32. Pendas AM, Costales A, Luana V (1998) J Phys Chem B 102:6937
33. Eberhart ME, Clougherty DP, McLaren JM (1993) J Mater Res 8:438
34. Mori-Sanchez P, Franco R, Pendas AM, Luana V, Recio JM (2001) Europhys Lett 54:760
35. Bader RFW, Platts JA (1997) J Chem Phys 107:8545
36. Mori-Sanchez P, Recio JM, Silvi B, Sousa C, Pendas AM, Luana V, Illas F (2002) Phys Rev B 66:075103
37. Silvi B, Savin A (1994) Nature 371:683
38. Silvi B, Gatti C (2000) J Phys Chem A 104:947
39. Krokidis X, Noury S, Silvi B (1997) J Phys Chem A 101:7277
40. Krokidis X, Vuilleumier R, Borgis D, Silvi B (1999) Molec Phys 96:265
41. Krokidis X, Goncalves V, Savin A (1998) J Phys Chem 102:5065
42. Fuster F, Silvi B (2000) Theor Chem Acc 104:13
43. Fuster F, Sevin A, Silvi B (2000) J Comp Chem 21:509
44. Fuentealba P, Savin A (2000) J Phys Chem A 104:10882
45. Becke AD, Edgecombe KE (1990) J Chem Phys 92:5397
46. Leboeuf M, Koester AM, Jug K, Salahub DR (1999) J Chem Phys 111:4893
47. Balanarayan P, Gadre SR (2003) 119:5037
48. Kohout M, Pernal K, Wagner FR, Grin Y (2004) Theor Chem Acc 112:453
49. Schmider HL, Becke AD (2000) J Mol Struct (Theochem) 527:51
50. Keith TA, Bader RFW, Aray Y (1996) Int J Quant Chem 57:183
51. Keith TA, Bader RFW (1993) J Chem Phys 99:3669
52. Mezey PG (1981) J Chem Phys 58:309
53. Cioslowski J, Liu G (1999) J Chem Phys 110:1882
54. Bader RFW, Anderson SG, Duke AJ (1979) J Am Chem Soc 101:1389
55. Greene BR (2000) The Elegant Universe. Vintage, London
56. Sutcliffe BT (1996) Int J Quant Chem 58:645
57. Frankland EW (1866) J Chem Soc 19:377
58. Gillespie RJ, Popelier PLA (2001) Chemical Bonding and Molecular Geometry from Lewis to Electron Densities. Oxford Univ Press, New York
59. Ruedenberg K (1962) Rev Mod Phys 326
60. Pauling L (1960) The Nature of the Chemical Bond, 3rd Ed. Cornell Univ Press, Ithaca, New York
61. Coulson CA (1955) J Chem Soc 2069
62. Berlin T (1951) J Chem Phys 19:208
63. Koga T, Nakatsuji H, Yonezawa T (1978) J Am Chem Soc 100:7522
64. Silberbach H (1991) J Chem Phys 94:2977
65. Sutcliffe BT (2002) Int J Quant Chem 90:66
66. Handy NC, Lee AM (1996) Chem Phys Lett 252:425
67. Cafiero M, Bubin S, Adamowicz L (2003) Phys Chem Chem Phys 5:1491
68. Martenson O, Sperber G (1970) Acta Chem Scand 24:1749
69. Coulson CA, Moffitt WE (1949) Philos Mag 40:1
70. Bader RFW, Essen H (1984) J Chem Phys 80:1943
71. Bader RFW, Legare DA (1992) Can J Chem 70:657
72. Longuet-Higgins HC (1957) Q Rev Chem Soc 11:121
73. Wade K (1971) Electron Deficient Compounds. Thomas Nelson and Sons, London
74. Lipscomb WN (1963) Boron hydrides. Benjamin, New York
75. Schleyer PvR (1985) Adv Organomet Chem 24:354
76. Ritchie JP, Bachrach SM (1987) J Am Chem Soc 109:5909
77. Streitwieser AJ (1984) Acc Chem Res 17:353
78. Reed AE, Weinstock RB, Weinhold F (1985) J Chem Phys 83:735
79. Del Sesto RE, Miller JS, Lafuente P, Novoa JJ (2002) Chem Eur J 8:4894
80. Winter A, Popelier PLA (2000) UMIST, Manchester, GB
81. Carroll MT, Bader RFW (1988) Mol Phys 65:695
82. Koch U, Popelier PLA (1995) J Phys Chem 99:9747
83. Popelier PLA (1998) J Phys Chem A 102:1873
84. Richardson TB, de Gala S, Crabtree RH, Siegbahn PEM (1995) J Am Chem Soc 117:12875
85. Popelier PLA, Logothetis G (1998) J Organomet Chem 555:101
86. Bone RGA, Bader RFW (1996) J Phys Chem 100:10892
87. Destro R, Merati F (1995) Acta Cryst B51:559
88. Tal Y, Bader RFW, Nguyen-Dang TT, Ohja M, Anderson SG (1981) J Chem Phys 74:5162
89. Pearson PK, Schaefer III HF, Wahlgren U (1974) J Chem Phys 62:350
90. Mezey PG (1983) J Chem Phys 78:6182
91. Cioslowski J, Mixon ST (1990) Chem Phys Lett 170:297
92. Cioslowski J, Mixon ST, Edwards WD (1991) J Am Chem Soc 113:1083
93. Cioslowski J, Mixon ST, Fleischmann ED (1991) J Am Chem Soc 113:4751
94. Cioslowski J, O'Connor PB, Fleischmann ED (1991) J Am Chem Soc 113:1086
95. Mixon ST, Cioslowski J (1991) J Am Chem Soc 113:6760
96. Cioslowski J, Mixon ST (1992) Can J Chem 70:443
97. Cioslowski J, Mixon ST (1992) J Am Chem Soc 114:4382
98. Cioslowski J, Edgington L, Stefanov BE (1995) J Am Chem Soc 117:10381
99. Bader RFW (1998) J Phys Chem A 102:7314
100. Matta CF, Hernandez-Trujillo J, Tang T-H, Bader RFW (2003) Chem Eur J 9:1940
101. Tsirelson VG, Zou PF, Tang TH, Bader RFW (1995) Acta Cryst A 51:143
102. Alkorta I, Elguero J (2004) Struct Chem 15:117
103. Alkorta I, Elguero J (2002) J Am Chem Soc 124:1488
104. Koritsanszky TS, Coppens P (2001) Chem Rev 1583
105. Bianchi R, Gervasio G, Marabello D (2000) Inorg Chem 39:2360
106. Glukhov IV, Antipin MY, Lyssenko KA (2004) Eur J Inorg Chem 1379
107. Lyssenko KA, Antipin MY, Antonov DY (2003) Chem Phys Chem 4:817
108. Ritchie JP, Zhurova EA, Martin A, Pinkerton AA (2003) J Phys Chem B 107:14576
109. Dupre DB (2003) J Phys Chem A 107:10142
110. Abramov YA (1997) J Phys Chem A 101:5725
111. Luana V, Costales A, Mori-Sanchez P, Pendas AM (2003) J Phys Chem B 107:4912
112. Steiner T, Desiraju G (1998) Chem Commun 891
113. Helmley RJ (2000) Annu Rev Phys Chem 51:763
114. Eremets ML, Helmley RJ, Mao H-K, Gregoryanz E (2001) Nature 411:170
115. Ashcroft NW (2002) Nature 419:569
116. Costales A, Blanco MA, Pendas AM, Mori-Sanchez P, Luana V (2004) J Phys Chem A 108:2794
117. Haaland A, Shorokhov DJ, Tverdova NV (2004) Chem Eur J 10:4416
118. Bader RFW, Matta CF, Cortes-Guzman F (2004) Organometallics 23:6253
119. Destro R, Roversi P, Barzaghi M, Marsh RE (2000) J Phys Chem A 104:1047
120. Destro R, Marsh RE (1984) J Am Chem Soc 106:7269
121. Popelier PLA (unpublished work)
122. Komasa J, Szalewicz K, Leszczynski J (1998) Chem Phys Lett 285:449
123. Jensen SJK, Tang TH, Csizmadia IG (2003) J Phys Chem A 107:8975
124. Platts JA, Howard ST (1997) J Chem Soc -Perkin Trans 2:2241
125. Eberhart ME (1996) Can J Chem 74:1229
126. Eberhart ME (1999) Scientific American 281:66
127. Zabrodsky H, Peleg S, Avnir D (1992) J Am Chem Soc 114:7843
128. Buda AB, Auf der Heyde T, Mislow K (1992) Angew Chem Int Ed Engl 31:989
129. Kanis DR, Wong JS, Marks TJ, Ratner MA, Zabrodsky H, Keinan S, Avnir D (1995) J Phys Chem 99:11061
130. Henry BR (1977) Acc Chem Res 10:207
131. Lawton RT, Child MS (1979) Mol Phys 37:1799
132. Cassam-Chenai P, Jayatilaka D (2001) Theor Chem Acc 105:213
133. Bader RFW, Bayles D, Heard GL (2000) J Chem Phys 112:10095
134. Mohallem JR (2002) Theor Chem Accs 107:372
135. Kryachko ES (2002) Theor Chem Acc 107:375
136. Bader RFW (2002) Theor Chem Acc 107:381
137. delle Site L (2002) Theor Chem Acc 107:378
138. Cassam-Chenai P, Jayatilaka D (2002) Theor Chem Acc 107:383
139. Cooper DL, Stutchbury NCJ (1985) Chem Phys Lett 120:167
140. Popelier PLA (1996) Molec Phys 87:1169
141. Kosov DS, Popelier PLA (2000) J Phys Chem A 104:7339
142. Kosov DS, Popelier PLA (2000) J Chem Phys 113:3969
143. Popelier PLA, Devereux M, Rafat M (2004) Act Cryst A 60:427
144. Popelier PLA, Rafat M (2003) Chem Phys Lett 376:148
145. Popelier PLA, Joubert L, Kosov DS (2001) J Phys Chem A 105:8254
146. Joubert L, Popelier PLA (2002) Molec Phys 100:3357
147. Joubert L, Popelier PLA (2002) Phys Chem Chem Phys 4:4353
148. Popelier PLA, Joubert L (2002) J Am Chem Soc 124:8725
149. Sponer J, Jurecka P, Hobza P (2004) J Am Chem Soc 126:10142
150. Jorgensen WL, Pranata J (1990) J Am Chem Soc 112:2008
151. Uchimaru T, Korchowiec J, Tsuzuki S, Matsumura K, Kawahara S-I (2000) Chem Phys Lett 318:203
152. Devereux M, Popelier PLA (2004) (in preparation)
153. Liem S, Popelier PLA, Leslie M (2004) Int J Quant Chem 99:685
154. Liem S, Popelier PLA (2003) J Chem Phys 119:4560
155. Mahoney MW, Jorgensen WL (2000) J Chem Phys 112:8910
156. Popelier PLA, Kosov DS (2001) J Chem Phys 114:6539
157. Popelier PLA, Aicken FM (2003) Chem Phys Chem 4:824
158. Popelier PLA, Aicken FM (2003) Chem Europ J 9:1207
159. Popelier PLA, Aicken FM (2003) J Am Chem Soc 125:1284
160. Popelier PLA (2001) Theor Chem Acc 105:393
161. Angyan JG, Loos M, Mayer I (1994) J Phys Chem 98:5244
162. in het Panhuis M, Popelier PLA, Munn RW, Angyan JG (2001) J Chem Phys 114:7951
163. in het Panhuis M, Munn RW, Popelier PLA, Coleman JN, Foley B, Blau WJ (2002) Proc Natl Acad Sci US 99:6514
164. Mu Y, Kosov DS, Stock G (2003) J Phys Chem B 107:5064
165. Francl MM, Chirlian LE (2000) Rev in Comp Chem, Lipkowitz KB, Boyd DB (eds). Wiley, New York
166. Robinson EA, Johnson SA, Tang T-H, Gillespie RJ (1997) Inorg Chem 38:3022
167. Gillespie RJ (2000) Coord Chem Rev 197:51
168. Gillespie RJ, Robinson EA (1998) Adv Mol Struct Res 4:1
169. Bartell LS (1962) Tetrahedron 17:177
170. Hirschfelder JO (1967) Chem Phys Lett 1:363
171. Hayes IC, Stone AJ (1984) Molec Phys 53:83
172. Jeziorski B, Moszynski R, Szalewicz K (1994) Chem Rev 94:1887
173. Parr RG, Yang W (1989) Density-Functional Theory of Atoms and Molecules. Oxford Univ Press, Oxford
174. McWeeny R (1992) Methods of Molecular Quantum Mechanics, 2nd Ed. Academic Press, San Diego
175. Shawe-Taylor J, Cristianini N (2004) Kernel Methods for Pattern Analysis. Cambridge University Press, Cambridge, GB
176. Bohm D (1952) Phys Rev 85:166
177. Cramer JG (1986) Rev Mod Phys 58:647
178. Gribbin J (2003) Schroedinger's Kittens. Phoenix, Orion, London
179. Al-khalili (2003) Quantum A Guide for the perplexed. Weidenfeld and Nicolson, London
180. Wick D (1998) The Infamous Boundary Seven Decades of Heresy in Quantum Physics. Copernicus (Springer-Verlag), New York