From Hartree-Fock and Heitler-London to chemical orbitals

Theoretical Chemistry Accounts

Volumn 123, Issue 3-4, 2009, Pages 209-235

  Corongiu, Giorgina ^a   Clementi, Enrico ^b  

^a UNIVERSITY OF INSUBRIA   (Italy)

^b NONE   (Italy)

Author keywords

Atomic; Chemical orbitals; Diatomic homopolar molecules; Diatomic hydrides; Hartree Fock; Hartree Fock Heitler London; Heitler London; Molecular

Indexed keywords

EID: 67449123322     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-009-0526-z     Document Type: Article

References (160)

1. E Clementi G Corongiu 2008 Huaxue Tongbao 71 8 563 615
2. Geymonat L (1970) Storia del Pensiero Scientifico. Aldo Garzanti Spa, Milano
3. Bensaude-Vincent B, Stengers I (1996) A history of chemistry. Harvard University Press, Cambridge
4. JC Slater 1930 Phys Rev 35 210 211
5. M Born JR Oppenheimer 1927 Ann Phys 389 457 484
6. FR Hund 1927 Z Phys 40 742 764
7. Mulliken RS (1928) Phys Rev 32:186-222 (and references therein given)
8. W Heitler F London 1927 Z Phys 44 455 472
9. Herzberg G (1951) Spectra of diatomic molecules. D Van Nostrand, Princeton
10. E Wigner 1934 Phys Rev 46 1002 1011
11. Gombas P (1949) Die Statistische Theorie des Atoms und hire Anwendungen. Springer, Wien
12. Gombas P (1967) Pseudopotential. Springer, New York
13. P Gombas 1961 Acta Phys 13 233 238
14. P Gombas 1963 Rev Mod Phys 35 512 516
15. GC Lie E Clementi 1974 J Chem Phys 60 1275 1287
16. GC Lie E Clementi 1974 J Chem Phys 60 1288 1296
17. L Pauling 1931 J Am Chem Soc 53 1367 1400
18. JC Slater 1932 Phys Rev 41 255 257
19. Wheland GW (1955) Resonance in organic chemistry. Wiley, New York
20. Bobrowic FB, Goddard WA (1977) In: Schaefer HF III (ed) Methods of electronic structure theory. Plenum, New York, pp 79
21. Cooper DL, Gerrat J, Raimondi M (1990) In: Klein DJ, Trinajstic N (eds) Valence bond theory and chemical structure. Elsevier, Amsterdam, pp 287
22. J Gerrat M Raimondi 1980 Proc R Soc Lond 371 A525 A552
23. Journal of Computational Chemistry (2007) Special Issue, 28, 90 Years of Chemical Bonding
24. DR Hartree 1928 Proc Camb Philos Soc 24 89 110
25. V Fock 1930 Z Phys 61 126 148
26. CCJ Roothaan 1951 Rev Mod Phys 23 69 89
27. CCJ Roothaan 1960 Rev Mod Phys 32 179 185
28. AT Amos GG Hall 1961 Proc R Soc Lond 263 A483 A493
29. DR Hartree W Hartree B Swirles 1939 Philos Trans R Soc 299 238 247
30. A Veillard E Clementi 1967 Chim Acta 7 133 143
31. A Veillard E Clementi 1968 J Chem Phys 49 2415 2421
32. N Sabelli J Hinze 1969 J Chem Phys 50 684 700
33. K Andersson PA Malmqvist BO Roos 1992 J Chem Phys 96 1218 1226
34. Helgaker T Jensen HJa Aa, Jørgensen P, Olsen J, Ruud K, Ågren H, Anderson T, Bak KL, Bakken V, Christiansen O, Dahle P, Dalskov EK, Enevoldsen T, Fernandez B, Heiberg H, Hettema H, Jonsson D, Kirpekar S, Kobayashi R, Koch H, Mikkelsen KV, Norman P, Packer MJ, Saue T, Taylor PR, Vahtras O (1997) DALTON, an ab initio electronic structure program, Release 1.0
35. Roos BO (2005) In: Dykstra CE, Frenking G, Kim KS, Scuseria GE (eds) Theory and applications of computational chemistry: the first 40 years, chap 25. Elsevier, Amsterdam, p 72
36. Andersson K, Barysz M, Bernhardsson A, Blomberg MAR, Cooper DL, Fulscher MP, da Graaf B, Hess BA, Karlstrom G, Lindh R, Malmqvist P-A, Nakjima T, Neogardy P, Olsen J, Roos BO, Schimmelpfennig B, Shutz M, Seijo L, Serrano-Andres L, Siegbhan PEM, Stalrig J, Thorsteinsson T, Veryazov V, Widmark P-O (2002) MOLCAS, Version 5.4 Lund University, Sweden
37. EA Hylleraas 1928 Z Phys 48 469 494
38. Shavitt I (1963) Methods of computational physic, vol II. Academic Press, New York
39. G Corongiu 2005 Int J Quant Chem 105 831 838
40. G Corongiu 2006 J Phys Chem A 110 11584 11598
41. E Clementi G Corongiu 2007 Theor Chem Acc 118 453 471
42. G Corongiu 2007 J Phys Chem A 111 5333 5342
43. G Corongiu 2007 J Phys Chem A 111 13611 13622
44. E Clementi G Corongiu 2008 Int J Quant Chem 108 1758 1771
45. E Clementi G Corongiu 1999 Parallel Computing 25 1583 1600
46. C Møller MS Plesset 1934 Phys Rev 46 618 622
47. Paldus J (2005) In: Dykstra CE, Frenking G, Kim KS, Scuseria GE (eds) Theory and applications of computational chemistry: the first 40 years, chap 7. Elsevier, Amsterdam, pp 115
48. Bartlett RJ (2005) In: Dykstra CE, Frenking G, Kim KS, Scuseria GE (eds) Theory and applications of computational chemistry: the first 40 years, chap 42. Elsevier, Amsterdam, pp 1191
49. N Metropolis AW Rosenbluth MN Rosenbluth AH Teller E Teller 1953 J Chem Phys 21 1087 1092
50. Hannond BL, Lester WA Jr, Reynold PJ (1994) Monte Carlo methods in quantum chemistry. World Scientific, Singapore
51. E Hückel 1931 Z Physik 70 204 286
52. Thiel W (2005) In: Dykstra CE, Frenking G, Kim KS, Scuseria GE (eds) Theory and applications of computational chemistry: the first 40 years, chap 2. Elsevier, Amsterdam, pp 559
53. N-L Allinger KS Ghen JH Lii 1996 J Comp Chem 17 642 668
54. Parr RG, Yang W (1985) Density functional theory of atoms and molecules. Oxford University Press, Oxford
55. Brändas EJ, Kryachko ES (eds) (2003) Fundamental work of quantum chemistry. Kluwer, Boston
56. Dykstra CE, Frenking G, Kim KS, Scuseria GE (eds) (2005) Theory and applications of computational chemistry: the first 40 years. Elsevier, Amsterdam
57. M Planck 1901 Ann Physik 309 553 563
58. See Kemble EC (1937) The fundamental principles of quantum mechanics. McGraw-Hill, New York
59. See Tolman RC (1934) Relativity, thermodynamics and cosmology. Oxford
60. L de Broglie 1923 Comptes rendues de l'Académie des Sciences 177 507 510
61. GE Uhlenbeck S Goudsmit 1925 Naturwissenschaften 13 953 969
62. W Pauli 1925 Z Physik 31 765 783
63. E Schroedinger 1926 Ann Physik 79 361 392
64. E Fermi 1927 Rend Acc Lincei 6 602 607
65. LH Thomas 1927 Proc Cambridge Phil Soc 23 542 548
66. PAM Dirac 1929 Proc R Soc 123 714 733
67. N Bohr 1913 Phil Mag 26 1 25
68. GN Lewis 1916 J Am Chem Soc 38 762 785
69. W Hartree 1923 Proc Camb Philol Soc 21 625 634
70. DR Hartree 1928 Proc Camb Philol Soc 24 89 111
71. Hartree DR (1957) The calculation of atomic structure. Wiley, New York
72. EA Hylleraas 1939 Z Phys 54 347 366
73. RS Mulliken 1932 Rev Mod Phys 4 1 86
74. E Wigner EE Witmer 1928 Z Physik 51 859 886
75. Clementi E, Corongiu G, Stradella OG (1991) In: Clementi E (ed) Density functionals for molecules, chap 8. MOTECC 1991, ESCOM, Leiden
76. E Clementi S Chakravorty 1990 J Chem Phys 93 2591 2602
77. JC Slater 1951 Phys Rev 81 385 390
78. Hermann F, Skillman S (1963) Atomic structure calculations. Prentice-Hall, New York
79. (1960) Rev Mod Phys, vol 32, Special issue
80. E Clementi 1963 J Chem Phys 38 996 1000
81. E Clementi 1963 J Chem Phys 38 1001 1008
82. E Clementi 1964 J Chem Phys 41 295 302
83. E Clementi 1964 J Chem Phys 41 303 314
84. Clementi E (1965) Tables of atomic functions. IBM J Res Dev (suppl 9)
85. Clementi E, Roetti C (1974) Atomic data and nuclear data tables, Roothaan-Hartree-Fock atomic tables, vol 14, numbers 3-4. Academic Press, New York
86. E Clementi 1963 J Chem Phys 38 2248 2256
87. E Clementi 1963 J Chem Phys 39 175 179
88. E Clementi 1963 J Chem Phys 39 487 488
89. E Clementi 1965 J Chem Phys 42 2783 2787
90. H Hartmann E Clementi 1964 Phys Rev 133 A1295 A1299
91. E Clementi 1964 J Mol Spect 12 18 22
92. E Clementi 1965 IBM J Res Dev 9 2 19
93. Slater JC (1960) Quantum theory of atomic structure. Mc Graw-Hill, New York
94. S Chakravorty E Clementi 1989 Phys Rev 39 A2290 A2296
95. JC Slater KH Jonhson 1975 Phys Rev 5 B844 B853
96. E Clementi G Corongiu 1997 Int J Quant Chem 62 571 591
97. SJ Chakravorty ER Davidson 1996 J Phys Chem 100 6167 6172
98. Davies DR, Clementi E (1965) IBMOL: Computation of wave-functions for molecules of general geometry, IBM Research Laboratory
99. E Clementi DR Davis 1966 J Comp Phys 1 223 244
100. S Golden 1960 Rev Mod Phys 32 322 327
101. Clementi E, Corongiu G (2003) In: Kryachko ES, Brandas EJ (eds) Fundamental aspects in quantum chemistry. Kluwer, Dordrecht, pp 601
102. P Hohenberg W Kohn 1964 Phys Rev 136 B864 B871
103. W Kohn LJ Sham 1965 Phys Rev 140 A1113 A1138
104. B Delley 1990 J Chem Phys 92 508 517
105. A St-Amant DR Salahub 1990 Chem Phys Lett 169 387 392
106. RS Mulliken 1952 J Phys Chem 56 295 311
107. Pauncz R (1995) The symmetric group in quantum chemistry. CRC Press, Boca Raton
108. Huber KP, Herzberg G (1979) Molecular spectra and molecular structure IV. Constants of diatomic molecules, Van Nostrand Reinhold, New York
109. W Kołos K Szalewicz HJ Monkhorst 1986 J Chem Phys 84 3278 3283
110. JB Anderson 2004 J Chem Phys 120 9886 9887
111. LA Kaledin AL Kaledin MC Heaven VE Bondybey 1999 Theochem 461 177 186
112. Chase MW Jr, Davis CA, Douney CA Jr, Frurip DJR, Donald R, Syverud AN, (1985) J Phys Chem Data 14, Suppl 1
113. RS Urdhal Y Bao WM Jacson 1991 Chem Phys Letters 178 425 428
114. RA Aziz M Slaman 1991 J Chem Phys 94 8047 8053
115. R Gengenbach Ch Hahn JP Toennies 1973 Phys Rev 7 A98 A103
116. H Partridge DW Schwenke CW Bauschlicher 1993 J Chem Phys 99 9776 9782
117. R Colin C Dreze M Steinhauer 1983 Can J Phys 61 641 655
118. M Persico 1994 Mol Phys 81 1463 1471
119. A Hofzumahus F Stuhl 1985 J Chem Phys 82 5519 5526
120. WT Zemke WC Stwalley JA Coxon PG Hajigeorgiou 1991 Chem Phys Lett 177 412 418
121. P-O Löwdin 1955 Phys Rev 97 1474 1489
122. P-O Löwdin 1959 Adv Chem Phys 2 207 322
123. E Clementi 1962 J Chem Phys 36 33 44
124. O Sinanoglu 1962 J Chem Phys 36 706 717
125. O Sinanoglu 1964 Adv Chem Phys 6 315 412
126. PS Bagus R Broer F Parmigiani 2006 Chem Phys Lett 421 148 151
127. Slater JC (1963) Theory of molecules and solids, vol 1. Electronic structure of molecules. Mc Graw-Hill, New York
128. F Prosser S Hagstrom 1968 J Chem Phys 48 4807 4808
129. PC Hiberty SJ Shaik 2007 J Comp Chem 28 137 151
130. Cooper DL (ed) (2002) Valence bond theory. Elsevier, Amsterdam
131. SC Leasure GG Balint-Kurti 1985 Phys Rev 31 A2107 A2113
132. Corongiu G, Fernandez Rico J, to be published
133. B Ruscic AF Wagner LB Harding RL Asher D Feller DA Dixon KA Peterson Y Song X Qian C-Y Ng J Liu W Chen DW Schwenke 2002 J Chem Phys 106 2727 2747
134. O Jitrik CF Bunge 1991 Phys Rev 43 A5804 A5809
135. P Siegbhan B Liu 1978 J Chem Phys 68 2457 2465
136. E Majorana 1931 Rend Acc Lincei 13 58 61
137. E Clementi DW Hofmann 1994 Int J Quant Chem 52 849 865
138. E Clementi G Corongiu 1998 Chem Phys Lett 282 335 346
139. SG Wang WHE Schwarz 1996 J Chem Phys 105 4641 4648
140. R Colle O Salvetti 1975 Theor. Chim. Acta 37 329 334
141. R Colle O Salvetti 1990 J Chem Phys 93 534 544
142. C Lee W Yang RG Parr 1988 Phys Rev B 37 785 789
143. AD Beke 1993 J Chem Phys 98 1372 1377
144. WC Stwalley WT Zemke 1993 J Phys Chem Ref Data 22 87 112
145. Moore CE (1949) Atomic energy levels, circular of the National Bureau of Standard, No 467, Washington DC
146. Pauncz P (1967) Alternant molecular orbitals method, chap 10. The non-paired spatial orbital method. Saunders, Philadelphia
147. Linnett JW (1964) The electronic structure of molecules (A new approach). Methuen, London
148. Linderbeg J, Öhrn Y (1973) Propagators in quantum chemistry. Academic Press, New York
149. EW Thulstrup Y Öhrn 1972 J Chem Phys 57 3716 3726
150. Ortiz JV (1999) Advances in quantum chemistry, vol 35. Academic Press, New York
151. Smeyers YG (1990) Carbo R (ed) Self-consistent-field, theory and applications. Elsevier, Amsterdam
152. R Polly H-J Werner PR Taylor 2006 J Chem Phys 124 234107 234111
153. Pauncz R (2003) Different orbitals for different spins, Löwdin' s Idea, vol I, p 155. In: Brändas EJ, Kryachko ES (eds) Fundamental work of quantum chemistry. Kluwer, Boston
154. R Broer AB Van Oosten WC Niewpoort 1991 Rev Solid State Sci 5 27 90
155. Ramsey DA, Hinze J (eds) (1975) The University of Chicago Press, Chicago Mulliken R S, The Interpretation of Band Spectra, Part III, In Selected Papers of Robert S. Mulliken
156. CA Coulson 1937 Trans Faraday Soc 33 1479 1492
157. JF Fernandez Rico R Lopez I Ema G Ramirez 2002 J Chem Phys 116 1788 1799
158. AD McLean A Weiss M Yoshimine 1960 Rev Mod Phys 32 211 218
159. CL Pekeris 1958 Phys Rev 112 1649 1658
160. Clementi E (1972) Proc Nat Acad Sci USA 69: 2942-2944, and reference therein given