The performance of density functional theory for LnF (Ln = Nd, Eu, Gd, Yb) and YbH

Theoretical Chemistry Accounts

Volumn 110, Issue 3, 2003, Pages 118-125

  Heiberg, Hanne ^a   Gropen, Odd ^a   Laerdahl, Jon K ^b   Swang, Ole ^c   Wahlgren, Ulf ^a,d  

^a UNIVERSITY OF TROMSØ   (Norway)

^b UNIVERSITY OF OSLO   (Norway)

^c SINTEF   (Norway)

^d STOCKHOLM UNIVERSITY   (Sweden)

Author keywords

Coupled cluster theory Lanthanides; Density functional theory; Lanthanide diatomics; Relativistic effects

Indexed keywords

EUROPIUM; FLUORINE; GADOLINIUM; LANTHANIDE; NEODYMIUM; YTTERBIUM;

ARTICLE; CHEMICAL ANALYSIS; CHEMICAL BOND; GEOMETRY; THEORY;

EID: 0242490381     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-003-0464-0     Document Type: Article

References (94)

1. Edelmann FT (1995) Angew Chem Int Ed Engl 34:2466
2. Schumann H, Meese-Marktscheffel JA, Esser L (1995) Chem Rev 95:865
3. Schaverien CJ (1994) Adv Organomet Chem 36:283
4. Okuda J, Arndt S, Beckerle K, Hultzsch KC, Voth P, Spaniol TP (2001) In: Blom R, Follestad A, Rytter E, Tilset M, Ystenes M (eds) Organometallic catalysts and olefin polymerization: catalysts for a new millennium. Springer, Berlin Heidelberg New York, p 156, and references therein
5. Truhlar DG, McKoy V (2000) Comput Sci Eng 2:19
6. Ziegler T (1997) In: Springborg M (ed) Density-functional methods in chemistry and material science. Wiley, Chichester, p 69
7. Lynch BJ, Truhlar DG (2001) J Phys Chem A 105:2936
8. Heiberg H, Johansson L, Gropen O, Ryan OB, Swang O, Tilset M (2000) J Am Chem Soc 122:10831
9. Koch W, Holthausen MC (2000) A chemist's guide to density functional theory. Wiley-VCH, Sects 6.4-6.6, 8, 9.1
10. (a) Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785;
11. (b) Miehlich B, Savin A, Stoll H, Preuss H (1989) Chem Phys Lett 157:200
12. Becke AD (1988) Phys Rev A 38: 3098
13. Vosko SH, Wilk L, Nusair M (1980) Can J Phys 58:1200
14. (a) Perdew JP (1986) Phys Rev B 33:8822;
15. (b) Perdew JP (1986) Phys Rev B 34:7406 (erratum)
16. Perdew JP, Zunger A (1981) Phys Rev B 23:5048
17. (a) Stephens PJ, Devlin FJ, Chabalowski CF, Frisch MJ (1994) J Phys Chem 98:11623;
18. (b) Becke AD (1993) J Chem Phys 98:5648
19. Parr RG, Yang W (1989) Density-functional theory of atoms and molecules, Oxford University Press, New York
20. Bauschlicher CW Jr (1995) Chem Phys Lett 246:40
21. Curtiss LA, Raghavachari K, Trucks GW, Pople JA (1991) J Chem Phys 94:7221
22. Siegbahn PEM, Blomberg MRA (2000) Chem Rev 100:421
23. Liu W, Hong G, Dai D, Li L, Dolg M (1997) Theor Chem Acc 96:75
24. Dolg M, Liu W, Kalvoda S (2000) Int J Quantum Chem 76:359
25. Saue T, Faegri K Jr, Helgaker T, Gropen O (1997) Mol Phys 91:937
26. Laerdahl JK, Faegri K Jr, Visscher L, Saue T (1998) J Chem Phys 109:10806
27. van Wuellen C (1999) J Comput Chem 20:51
28. Jensen, F (1999) Introduction to computational chemistry. Wiley, Chichester, p 204
29. Dolg M, Stoll H (1995) In: Gschneidner KA Jr, Eyring L (eds) Handbook on the physics and chemistry of rare earths, vol 22. Elsevier, Amsterdam, chap 152
30. Douglas M, Kroll NM (1974) Ann Phys 82: 89
31. Hess BA (1986) Phys Rev A 32:3742
32. Samzow R, Hess BA, Jansen G (1992) J Chem Phys 96:1227
33. Almlöf J, Gropen O (1996) In: Lipkowitz KB, Boyd DB (eds) Reviews in computational chemistry, vol 8. VCH, New York, p 203
34. Jensen, F (1999) Introduction to computational chemistry. Wiley, Chichester, p 209
35. (a) van Lenthe E, Baerends EJ, Snijders JG (1993) J Chem Phys 99:4597;
36. (b) van Lenthe E, Snijders JG, Baerends EJ (1996) J Chem Phys 105:6505;
37. (c) van Lenthe E, et al (1996) Int J Quantum Chem 57:281;
38. (d) van Lenthe E, Ehlers A, Baerends EJ (1999) J Chem Phys 110:8943
39. van Lenthe E, Baerends EJ, Snijders JG (1994) J Chem Phys 101(11): 9783;
40. Wang SG, Schwarz WHE (1995) J Phys Chem 99:11687
41. Wang SG, Pan DK, Schwarz WHE (1995) J Chem Phys 102:9296
42. Willson SP, Andrews L (2000) J Phys Chem A 104:1640
43. Nasluzov VA, Rosch N (1996) Chem Phys 210:413
44. Hong G, Dolg M, Li L (2001) Chem Phys Lett 334:396
45. Dolg M, Stoll H, Preuss H (1989) J Chem Phys 90:1730
46. Cao X, Dolg M (2001) J Chem Phys 115:7348
47. Dolg M, Stoll H (1989) Theor Chim Acta 75:369
48. Dolg M, Stoll H, Savin A, Preuss H (1989) Theor Chim Acta 75:173
49. Hay PJ, Martin RL (1998) J Chem Phys 109:3875
50. Andersson K, Barysz M, Bernhardsson A, Blomberg MRA, Cooper DL, Fleig T, Fülscher MP, de Graaf C, Hess BA, Karlström G, Lindh R, Malmqvist P-Å, Neogrády P, Olsen J, Roos BO, Sadlej AJ, Schütz M, Schimmelpfennig B, Seijo L, Serrano-Andrés L, Siegbahn PEM, Stålring J, Thorsteinsson T, Veryazov V, Widmark P-O (2000) MOLCAS version 5. Lund University, Sweden
51. Watts JD, Gauss J, Bartlett RJ (1993) J Chem Phys 98:8718
52. Raghavachari K, Trucks GW, Pople JA, Head-Gordon M (1989) Chem Phys Lett 157:479
53. Faegri K Jr (2001) Theor Chem Acc 105:252
54. Dunning TH Jr (1989) J Chem Phys 90:1007
55. (a) Baerends EJ, Ellis DE, Ros P (1973) Chem Phys 2:41;
56. (b) Versluis L, Ziegler T (1988) J Chem Phys 88:322;
57. (c) te Velde G, Baerends EJ (1992) J Comput Phys 99:84;
58. (d) Fonseca Guerra C, Snijders JG, te Velde G, Baerends EJ (1998) Theor Chem Acc 99:391
59. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA Jr, Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Baboul AG, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Gonzalez C, Challacombe M, Gill PMW, Johnson BG, Chen W, Wong MW, Andres JL, Head-Gordon M, Replogle ES, Pople JA (1998) Gaussian 98, revision A.5. Gaussian, Pittsburgh, PA
60. Cao X, Dolg M (2002) J Mol Struct 581:139
61. van Duijneveldt FB (1971) IBM Research Report RJ 945. IBM, San Jose
62. (a) Snijders JG, Baerends EJ (1978) Mol Phys 36:1789;
63. (b) Snijders JG, Baerends EJ, Ros P (1979) Mol Phys 38:1909;
64. (c) Ziegler T, Tschinke V, Baerends EJ, Snijders JG, Ravenek W (1989) J Phys Chem 93:3050
65. Cao X, Liu W, Dolg M (2001) Sci China Ser B 31:481
66. Gotkis I (1991) J Phys Chem 95:6086
67. Stoll H, Golka E, Preuss H (1980) Theor Chim Acta 55:29
68. Liu W, Dolg M, Li L (1998) J Chem Phys 108:2886
69. Stoll H, Pavlidou CME, Preuss H (1978) Theor Chim Acta 49:143
70. Perdew JP, Wang Y (1992) Phys Rev B 45:13244
71. NIST's atomic spectra database (2002) http://physics.nist.gov/ cgi-bin/AtData/levels_form
72. Lee TJ, Taylor P (1989) Int J Quantum Chem 23:199
73. Tutorial of the Molcas program (2002) http://www.teo-kem.lu.se/molcas/ tutor/node45.html
74. Kleinschmidt PD, Lau KH, Hildenbrand DL (1981) J Chem Phys 74:653
75. Huber KP, Herzberg G (1979) Molecular spectra and molecular structure, vol 4. Constants of diatomic molecules. Van Nostrand, New York
76. Zmbov KF, Margrave JL (1967) J Inorg Nucl Chem 29:59
77. Dickson CR, Zare RN (1975) Chem Phys 7:361
78. Zmbov KF, Margrave JL (1966) J Chem Phys 45:3167
79. Yokozeki A, Menzinger M (1976) Chem Phys 14:427
80. Barrow RF, Chojnicki AH (1975) J Chem Soc Faraday Trans II 71:728
81. Wang Y, Dolg M (1998) Theor Chem Acc 100:124
82. Maron L, Eisenstein O (2000) J Phys Chem 104:7140
83. Baerends EJ, Branchadell V, Sodupe M (1997) Chem Phys Lett 265:481
84. Baerends EJ, et al. AMOL program package. Vrije Universiteit, Amsterdam
85. Tatewaki H, Matsuoka O (1997) J Chem Phys 106:4558
86. Dolg M, Stoll H, Preuss H (1992) Chem Phys 165:21
87. (a) van Zee RJ, Seely ML, Weltner W (1977) J Chem Phys 67:861;
88. (b) van Zee RJ, Seely ML, de Vore TC, Weltner W (1978) J Chem Phys 82:1192
89. (a) Schwerdtfeger P, Brown JR, Laerdahl JK, Stoll H (2000) J Chem Phys 113:7110;
90. (b) Schwerdtfeger P, Fischer T, Dolg M, Igelmann G, Nicklass A, Stoll H, Haaland A (1995) J Chem Phys 102:2050
91. Dickinson CS, Coxon JA, Walker NR, Gerry MCL (2001) J Chem Phys 115:6979
92. Kaledin LA, Bloch JC, McCarthy MC, Shenyavskaya EA, Field RW (1996) J Mol Spectrosc 176:148
93. Dmitriev YuN, Kaledin LA, Kobyliansky AI, Kulikov AN, Shenyavskaya EA, Gurvich LV (1987) Acta Phys Hung 61:51
94. Gurvich LV, Dmitriev YuN, Kaledin LA, Kobylyanskii AI, Kulikov AN, Shenyavskaya EA (1989) Bull Acad Sci USSR (Phys Ser) 53:75