Multiple bonds to gold: A theoretical investigation of XAuC (X = F, Cl, Br, I) molecules

Chemical Physics

Volumn 311, Issue 1-2 SPEC.ISS., 2005, Pages 177-186

  Puzzarini, Cristina ^a,b   Peterson, Kirk A ^a  

^a WASHINGTON STATE UNIVERSITY   (United States)

^b UNIVERSITY OF BOLOGNA   (Italy)

Author keywords

Ab initio theory; Gold carbides; Gold halides; Pseudopotentials; Spectroscopic properties; Thermodynamic properties

Indexed keywords

BROMIDE; CHLORIDE; FLUORIDE; GOLD; HALIDE; IODINE;

AB INITIO CALCULATION; ACCURACY; ARTICLE; CALCULATION; CHEMICAL BOND; CLUSTER ANALYSIS; CORRELATION FUNCTION; NEBULIZATION; SPECTROSCOPY; THEORETICAL MODEL; THERMODYNAMICS;

EID: 14544269393     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2004.10.004     Document Type: Article

References (55)

1. P. Pyykkö Chem. Rev. 97 1997 597
2. M. Barysz, and P. Pyykkö Chem. Phys. Lett. 285 1998 398
3. P. Pyykkö, and T. Tamm Theor. Chem. Acc. 99 1998 113
4. P. Pyykkö, M. Patzschke, and J. Suurpere Chem. Phys. Lett. 381 2003 45
5. J.P. Desclaux, and P. Pyykkö Chem. Phys. Lett. 39 1976 300
6. A.K. Chowdhury, and C.L. Wilkins J. Am. Chem. Soc. 109 1987 5336
7. F. Aguirre, J. Husband, C.J. Thompson, and R.B. Metz Chem. Phys. Lett. 318 2000 466
8. H.G. Raubenheimer, P.J. Olivier, L. Lindeque, M. Desmet, J. Hrusak, and G.J. Kruger J. Organomet. Chem. 544 1997 91
9. T.H. Dunning Jr. J. Chem. Phys. 90 1989 1007
10. D.E. Woon, and T.H. Dunning Jr. J. Chem. Phys. 98 1993 1358
11. K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dolg J. Chem. Phys. 119 2003 11113
12. K.A. Peterson, to be published
13. D. Figgen, G. Rauhut, M. Dolg, H. Stoll, Chem. Phys., this issue
14. K.A. Peterson J. Chem. Phys. 119 2003 11099
15. K. Raghavachari, G.W. Trucks, J.A. Pople, and M. Head-Gordon Chem. Phys. Lett. 157 1989 479
16. G.E. Scuseria Chem. Phys. Lett. 176 1991 27
17. J.D. Watts, J. Gauss, and R.J. Bartlett J. Chem. Phys. 98 1993 8718
18. P.J. Knowles, C. Hampel, and H.-J. Werner J. Chem. Phys. 99 1994 5219
19. MOLPRO is a package of ab initio programs written by H.-J. Werner and P.J. Knowles, with contributions of R.D. Amos, A. Bernhardsson, P. Celani, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, T. Korona, R. Lindh, A.W. Lloyd, S.J. McNicholas, F.R. Manby, W. Meyer, M.E. Mura, A. Nicklass, P. Palmieri, R. Pitzer, G. Rauhut, M. Schütz, H. Stoll, A.J. Stone, R. Tarroni, T. Thorsteinsson
20. F. Eckert, P. Pulay, and H.-J. Werner J. Comput. Chem. 18 1997 1473
21. A. El Azhary, G. Rauhut, P. Pulay, and H.-J. Werner J. Chem. Phys. 108 1998 5185
22. I.M. Mills K.N. Rao C.W. Mathews Molecular Spectroscopy: Modern Research 1972 Academic Press New York
23. K.A. Peterson, D.E. Woon, and T.H. Dunning Jr. J. Chem. Phys. 100 1994 7410
24. D. Feller, and K.A. Peterson J. Chem. Phys. 110 1999 8384
25. T. Helgaker, W. Klopper, H. Koch, and J. Noga J. Chem. Phys. 106 1997 9639
26. A. Halkier, W. Klopper, T. Helgaker, and P. Jørgensen J. Chem. Phys. 111 1999 4424
27. K.A. Peterson, and T.H. Dunning Jr. J. Chem. Phys. 117 2002 10548
28. A. Berning, M. Schweizer, H.-J. Werner, P.J. Knowles, and P. Palmieri Mol. Phys. 98 2000 1823
29. S. Yabushita, Z. Zhang, and R.M. Pitzer J. Phys. Chem. A 103 1999 5791
30. H. Lischka, R. Shepard, F.B. Brown, and I. Shavitt Int. J. Quantum Chem., Quantum Chem. Symp. 15 1981 91
31. R. Shepard, I. Shavitt, R.M. Pitzer, D.C. Comeau, M. Pepper, H. Lischka, P.G. Szalay, R. Ahlrichs, F.B. Brown, and J. Zhao Int. J. Quantum Chem., Quantum Chem. Symp. 22 1988 149
32. H. Lischka, R. Shepard, R.M. Pitzer, I. Shavitt, M. Dallos, Th. Müller, P.G. Szalay, M. Seth, G.S. Kedziora, S. Yabushita, and Z. Zhang Phys. Chem. Chem. Phys. 3 2001 664
33. H. Lischka, R. Shepard, I. Shavitt, R.M. Pitzer, M. Dallos, Th. Müller, P.G. Szalay, F.B. Brown, R. Ahlrichs, H.J. Böhm, A. Chang, D.C. Comeau, R. Golanitz, H. Dachsel, C. Ehrhardt, M. Ernzerhof, P. Höchtl, S. Irle, G.S. Kedziora, T. Kovar, V. Parasuk, M.J.M. Pepper, P. Scharf, H. Schiffer, M. Schindler, M. Schüler, M. Seth, E.A. Stahlberg, J.-G. Zhao, S. Yabushita, Z. Zhang, COLUMBUS, an Ab initio Electronic Structure Program, release 5.8, 2001
34. C.E. Moore, Atomic Energy Levels, NSRDS-NBS 35, Office of Standard Reference Data, National Bureau of Standards, Washington, DC, vols. 1-3, 1971
35. T.J. Lee, and P.R. Taylor Int. J. Quantum Chem. Symp. 23 1989 199
36. T.J. Lee, and G.E. Scuseria S.R. Langhoff Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy 1995 Kluwer Academic Publishers Dordrecht 47
37. H.-J. Werner, and P.J. Knowles J. Chem. Phys. 89 1988 5803
38. P.J. Knowles, and H.-J. Werner Chem. Phys. Lett. 145 1988 514
39. S.R. Langhoff, and E.R. Davidson Int. J. Quantum Chem. 8 1974 61
40. M.R.A. Blomberg, and P.E.M. Siegbahn J. Chem. Phys. 78 1983 5682
41. J. Simons J. Phys. Chem. 93 1989 626
42. K. Andersson, P.-Å Malmqvist, and B.O. Roos J. Chem. Phys. 96 1992 1218
43. H.-J. Werner Mol. Phys. 89 1996 645
44. M. Guichemerre, G. Chambaud, and H. Stoll Chem. Phys. 280 2002 71
45. J.R. Brown, P. Schwerdtfeger, D. Schröder, and H. Schwarz J. Am. Soc. Mass Spectrom. 13 2002 485
46. C.J. Evans, and M.C.L. Gerry J. Am. Chem. Soc. 122 2000 1560
47. T. Okabayashi, Y. Nakaoka, E. Yamazaki, and M. Tanimoto Chem. Phys. Lett. 366 2002 406
48. C.J. Evans, and M.C.L. Gerry J. Mol. Spectrosc. 203 2000 105
49. L.M. Reynard, C.J. Evans, and M.C.L. Gerry J. Mol. Spectrosc. 205 2001 344
50. N.B. Balabanov, and K.A. Peterson J. Phys. Chem. A 107 2003 7465
51. T.H. Dunning Jr., K.A. Peterson, and A.K. Wilson J. Chem. Phys. 114 2001 9244
52. J.P. Foster, and F. Weinhold J. Am. Chem. Soc. 102 1980 7211
53. A.E. Reed, R.B. Weinstock, and F. Weinhold J. Chem. Phys. 83 1985 735
54. E.D. Glendening, J.K. Badenhoop, A.E. Reed, J.E. Carpenter, J.A. Bohmann, C.M. Morales, and F. Weinhold NBO 5.0. 2001 Theoretical Chemistry Institute, University of Wisconsin Madison
55. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, N. Rega, P. Salvador, J.J. Dannenberg, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, and J.A. Pople Gaussian 98 Revision A.11.2 2001 Gaussian Inc. Pittsburgh, PA