Density functional study on rare gas-noble Metal Closed-shell interaction in XeMX (M = au, Ag, Cu; X = f, Cl, Br) systems

Theoretical Chemistry Accounts

Volumn 123, Issue 5-6, 2009, Pages 443-453

  Fang, Hua ^a   Zhang, Xiao Gang ^a  

^a NANJING UNIVERSITY OF AERONAUTICS AND ASTRONAUTICS   (China)

Author keywords

Chemical deformation density; Density functional; NBO population; Rare gas noble metal bonding

Indexed keywords

EID: 70350380871     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-009-0555-7     Document Type: Article

References (63)

1. Pauling L (1933) J Am Chem Soc 55:1895. doi:10.1021/ja01332a016.
2. Bartlett N (1962) Proc Chem Soc 112:218.
3. Gerber RB (2004) Annu Rev Phys Chem 55:55. doi:10.1146/annurev.physchem.55.091602.094420.
4. Pettersson M, Khriachtchev L, Lundell J, Räsänen M (2005) In: Meyer G, Naumann D, Wesemann L (eds) Inorganic chemistry in focus II. Wiley, Weinheim, pp 15-34.
5. Christe KO (2001) Angew Chem Int Ed Engl 40:1419. doi:10.1002/1521-3773(20010417)40:8<;1419::AID-ANIE1419>;3.0.CO;2-J.
6. Evans CJ, Gerry MCL (2000) J Chem Phys 112:1321. doi:10.1063/1.480684.
7. Evans CJ, Gerry MCL (2000) J Chem Phys 112:9363. doi:10.1063/1.481557.
8. Evans CJ, Lesarri A, Gerry MCL (2000) J Am Chem Soc 122:6100. doi:10.1021/ja000874l.
9. Evans CJ, Rubino DS, Gerry MCL (2000) Phys Chem Chem Phys 2:3943. doi:10.1039/b004352o.
10. Reynard LM, Evans CJ, Gerry MCL (2001) J Mol Spectrosc 206:33. doi:10.1006/jmsp.2000.8286.
11. Walker NR, Reynard LM, Gerry MCL (2002) J Mol Struct 612:109. doi:10.1016/S0022-2860(02)00081-9.
12. Cooke SA, Gerry MCL (2004) J Am Chem Soc 126:17000. doi:10.1021/ja044955j.
13. Cooke SA, Gerry MCL (2004) Phys Chem Chem Phys 6:3248. doi:10.1039/b404953p.
14. Thomas JM, Walker NR, Cooke SA, Gerry MCL (2004) J Am Chem Soc 126:1235. doi:10.1021/ja0304300.
15. Michaud JM, Cooke SA, Gerry MCL (2004) Inorg Chem 43:3871. doi:10.1021/ic040009s.
16. Michaud JM, Gerry MCL (2006) J Am Chem Soc 128:7613. doi:10.1021/ja060745q.
17. Ghanty TK (2005) J Chem Phys 123:074323. doi:10.1063/1.2000254.
18. Ghanty TK (2006) J Chem Phys 124:124304. doi:10.1063/1.2173991.
19. Seidel S, Seppelt K (2000) Science 290:117. doi:10.1126/science.290.5489.117.
20. Wang SG, Schwarz WHE (2004) J Am Chem Soc 126:1266. doi:10.1021/ja035097e.
21. Fang H, Wang SG (2006) J Mol Struct 773:15. doi:10.1016/j.theochem.2006.06.034.
22. Fang H, Wang SG (2007) J Phys Chem A 111:1562. doi:10.1021/jp064656b.
23. Fang H, Wang SG (2007) J Mol Model 13:255. doi:10.1007/s00894-006-0156-5.
24. Fang H, Wang SG, Zhang XG (2009) Int J Quantum Chem 109:526.
25. Pyykkö P (1995) J Am Chem Soc 117:2067. doi:10.1021/ja00112a021.
26. Schröder D, Schwarz H, Hrusak J, Pyykkö P (1998) Inorg Chem 37:624. doi:10.1021/ic970986m.
27. Yousef A, Shretha S, Breckenridge WH (2007) J Chem Phys 127:154309. doi:10.1063/1.2774977.
28. 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, 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 B, Chen W, Wong MW, Andres JL, Gonzalez C, Head-Gordon M, Replogle ES, Pople JA (2004) Gaussian 03, Rev. E. 01. Gaussian, Inc, Wallingford.
29. Te Velde G, Bichelhaupt FM, Baerends EJ, Fonseca Guerra C, van Gisbergen SJA, Snijders JG, Ziegler T (2001) J Comput Chem 22:931. doi:10.1002/jcc.1056.
30. Slater JC (1951) Phys Rev 81:385. doi:10.1103/PhysRev.81.385.
31. Slater JC (1974) Quantum theory of molecules and sloids, vol 4. McGraw-Hill, New York.
32. Gaspar R (1954) Acta Phys 3:263.
33. Schwarz K (1972) Phys Rev B 5:2466. doi:10.1103/PhysRevB.5.2466.
34. Vosko SH, Wilk L, Nusair M (1980) Can J Phys 58:1200.
35. Becke AD (1988) J Chem Phys 88:2547. doi:10.1063/1.454033.
36. Perdew JP (1986) Phys Rev B 34:7406. doi:10.1103/PhysRevB.34.7406.
37. Perdew JP (1992) Phys Rev B 46:6671. doi:10.1103/PhysRevB.46.6671.
38. Te Velde G, Baerends EJ (1992) J Comput Phys 99:84. doi:10.1016/0021-9991(92)90277-6.
39. Rosen A, Lindgren I (1968) Phys Rev 176:114. doi:10.1103/PhysRev.176.114.
40. van Lenthe E, Ehlers AE, Baerends EJ (1999) J Chem Phys 110:8943. doi:10.1063/1.478813.
41. van Lenthe E, Baerends EJ, Snijders JG (1994) J Chem Phys 101:9783. doi:10.1063/1.467943.
42. van Lenthe E, Snijders JG, Baerends EJ (1996) J Chem Phys 105:6505. doi:10.1063/1.472460.
43. van Lenthe E (1996) Int J Quantum Chem 57:281. doi:10.1002/(SICI)1097-461X(1996)57:3<;281::AID-QUA2>;3.0.CO;2-U.
44. Lensch C, Jones PG, Sheldrick GM (1982) Z Naturforsch [C] 37b:944.
45. Kendall RA, Dunning TH, Harrison RJ et al (1992) J Chem Phys 96:6796. doi:10.1063/1.462569.
46. Woon DE, Dunning TH Jr (1993) J Chem Phys 98:1358. doi:10.1063/1.464303.
47. Wilson AK, Woon DE, Peterson KA, Dunning TH Jr (1999) J Chem Phys 110:7667. doi:10.1063/1.478678.
48. Peterson KA, Figgen D, Goll E, Stoll H, Dolg M (2003) J Chem Phys 119:11113. doi:10.1063/1.1622924.
49. Peterson KA, Puzzarini C (2005) Theor Chem Acc 114:283. doi:10.1007/s00214-005-0681-9.
50. Feller D (1996) J Comput Chem 17(13):1571.
51. Schuchardt KL, Didier BT, Elsethagen T, Sun L, Gurumoorthi V, Chase J, Li J, Windus TL (2007) J Chem Inf Model 47(3):1045. doi:10.1021/ci600510j.
52. Lovallo CC, Klobukowski M (2003) Chem Phys Lett 368:589. doi:10.1016/S0009-2614(02)01913-9.
53. Lantto P, Vaara J (2006) J Chem Phys 125:174315. doi:10.1063/1.2363371.
54. Belpassi L, Infante I, Tarantelli F, Visscher L (2008) J Am Chem Soc 130:1048. doi:10.1021/ja0772647.
55. Mizoguchi A, Endo Y, Ohshima Y (1998) J Chem Phys 109:10539. doi:10.1063/1.477754.
56. Ohshima Y, Iida M, Endo Y (1990) J Chem Phys 92:3990. doi:10.1063/1.457810.
57. Buxton LW, Campbell EJ, Keenan MR, Balle TJ, Flygare WH (1981) Chem Phys 54:173. doi:10.1016/0301-0104(81)80232-7.
58. Baiocchi FA, Dixon TA, Joyner CH, Klemperer W (1981) J Chem Phys 75:2041. doi:10.1063/1.442322.
59. Ziegler T (1984) J Am Chem Soc 106:5901. doi:10.1021/ja00332a025.
60. Ziegler T, Rauk A (1977) Theor Chim Acta 46:1.
61. Famiglietti C, Baerends EJ (1981) J Chem Phys 62:407. doi:10.1016/0301-0104(81)85135-X.
62. Bader RFW (1991) Atoms in molecules. A quantum theory. Cambridge University Press, Oxford.
63. Dalton J (1803) Mem Lit Philos Manchester II 1:271.