Towards an ab initio flexible potential for water, and post-harmonic quantum vibrational analysis of water clusters

Chemical Physics Letters

Volumn 491, Issue 1-3, 2010, Pages 1-10

  Wang, Yimin ^a   Bowman, Joel M ^a  

^a EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; ARBITRARY NUMBER; BODY POTENTIAL; BULK-LIMIT; ELECTRONIC ENERGIES; HARMONIC FREQUENCY; HEXAMERS; MULTIMODE CALCULATIONS; PERMUTATIONALLY INVARIANT; QUANTUM CALCULATION; VIBRATIONAL ANALYSIS; WATER CLUSTER; WATER DIMERS;

QUANTUM CHEMISTRY;

MONOMERS;

EID: 77951127031     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2010.03.025     Document Type: Article

References (71)

1. Tian C.S., and Shen Y.R. Chem. Phys. Lett. 470 (2009) 1
2. Sovago M., Campen R.K., Bakker H.J., and Bonn M. Chem. Phys. Lett. 470 (2009) 7
3. Auer B.M., and Skinner J.L. Chem. Phys. Lett. 470 (2009) 13
4. Noah-Vanhoucke J., Smith J.D., and Geissler P.L. Chem. Phys. Lett. 470 (2009) 21
5. Szalewicz K., Leforestier C., and van der Avoird A. Chem. Phys. Lett. 482 (2009) 1
6. Tokushima T., et al. Chem. Phys. Lett. 460 (2008) 387
7. Kirov M.V., Fanourgakis G.S., and Xantheas S.S. Chem. Phys. Lett. 461 (2008) 180
8. Buckingham A.D., Del Bene J.E., and McDowell S.A.C. Chem. Phys. Lett. 63 (2008) 1
9. Fanourgakis G.S., and Xantheas S.S. J. Chem. Phys. 128 (2008) 074506
10. Burnham C.J., Anick D.J., Mankoo P.K., and Reiter G.F. J. Chem. Phys. 128 (2008) 154519
11. Niessar U., Corongiu G., Clementi E., Kneller G.R., and Bhattacharya D.K. J. Phys. Chem. 94 (1990) 7949
12. Kumar R., Wang F.-F., Jenness G.R., and Jordan K.D. J. Chem. Phys. 132 (2010) 014309
13. For a recent review see,. Paesani F., and Voth G.A. J. Phys. Chem. B 113 (2009) 5702
14. Habershon S., Fanourgakis G.S., and Manolopoulos D.E. J. Chem. Phys. 129 (2008) 074501
15. Paesani F., Xantheas S.S., and Voth G.A. J. Phys. Chem. B 113 (2009) 13118
16. Bukowski R., Szalewicz K., Groenenboom G.C., and van der Avoird A. Science 315 (2007) 1249
17. Bukowski R., Szalewicz K., Groenenboom G.C., and van der Avoird A. J. Chem. Phys. 128 (2008) 094314
18. Mas E.M., Bukowski R., and Szalewicz K. J. Chem. Phys. 118 (2003) 4386
19. Cencek W., Szalewicz K., Leforestier C., van Harrevelt R., and van der Avoird A. Phys. Chem. Chem. Phys. 10 (2008) 4716
20. Pedulla J.M., Kim K., and Jordan K.D. Chem. Phys. Lett. 291 (1998) 78
21. Xantheas S.S., Burnham C.J., and Harrison R.J. J. Chem. Phys. 116 (2002) 1493
22. Maheshwary S., Patel N., Sathyamurthy N., Kulkarni A.D., and Gadre S.R. J. Phys. Chem. A 105 (2001) 10525
23. Xantheas S.S. Chem. Phys. 258 (2000) 225
24. Dahlke E., Olson R.M., Leverentz H.R., and Truhlar D.G. J. Phys. Chem. A 112 (2008) 3976
25. Bates D.M., and Tschumper G.S. J. Phys. Chem. A 113 (2009) 3555
26. Liu K., Brown M.G., Carter C., Saykally R.J., Gregory J.K., and Clary D.C. Nature 381 (1996) 501
27. Nauta K., and Miller R.E. Science 287 (2000) 293
28. Huang X., Braams B.J., and Bowman J.M. J. Phys. Chem. A 110 (2006) 445
29. Huang X., Braams B.J., Bowman J.M., Kelly R.E.A., Tennyson J., Groenenboom G.C., and van der Avoird A. J. Chem. Phys. 128 (2008) 034312
30. Shank A., Wang Y., Kaledin A., Braams B.J., and Bowman J.M. J. Chem. Phys. 130 (2009) 144314
31. Wang Y., Shepler B.C., Braams B.J., and Bowman J.M. J. Chem. Phys. 131 (2009) 054511
32. Braams B.J., and Bowman J.M. Int. Rev. Phys. Chem. 28 (2009) 577
33. Huang X., Braams B.J., and Bowman J.M. J. Chem. Phys. 122 (2005) 044308
34. Xie Z., and Bowman J.M. J. Comp. Theo. Chem. 6 (2010) 26
35. Purvis III G.D., and Bartlett R.J. J. Chem. Phys. 76 (1982) 1910
36. Raghavachari K., Trucks G.W., Pople J.A., and Head-Gordon M. Chem. Phys. Lett. 157 (1989) 479
37. Watts J.D., Gauss J., and Bartlett R.J. J. Chem. Phys. 98 (1993) 8718
38. Dunning Jr. T.H. J. Chem. Phys. 90 (1989) 1007
39. Kendal R.A., Dunning Jr. T.H., and Harrison R.J. J. Chem. Phys. 96 (1992) 6796
40. Leforestier C., van Harrevelt R., and Van der Avoird A. J. Phys. Chem. A 113 (2009) 12285
41. Braly L.B., Cruzan J.D., Liu K., Fellers R.S., and Saykally R.J. J. Chem. Phys. 112 (2000) 10293
42. Braly L.B., Liu K., Brown M.G., Keutsch F.N., Fellers R.S., and Saykally R.J. J. Chem. Phys. 112 (2000) 10314
43. Taketsugu T., and Wales D. Mol. Phys. 100 (2002) 2793
44. Tschumper G.S., Leininger M.L., Hoffman B.C., Valeev E.F., Schaefer III H.F., and Quack M. J. Chem. Phys. 116 (2002) 690
45. Møller C., and Plesset M.S. Phys. Rev. 46 (1934) 618
46. Kumar R., and Skinner J.L. J. Phys. Chem. B 112 (2008) 8311
47. Carter S., Culik S.J., and Bowman J.M. J. Chem. Phys. 107 (1997) 10458
48. Carter S., Bowman J.M., and Handy N. Theor. Chem. Acc. 100 (1998) 191
49. Bowman J.M., Carter S., and Huang X. Int. Rev. Phys. Chem. 22 (2003) 533
50. Bowman J.M., Carrington T., and Meyer H.-D. Mol. Phys. 106 (2008) 2145
51. Auer B., Kumar R., Schmidt J.R., and Skinner J.L. Proc. Natl. Acad. Sci. USA 104 (2007) 14215
52. Auer B.M., and Skinner J.L. J. Chem. Phys. 128 (2008) 224511
53. Romanowski H., Bowman J.M., and Harding L.B. J. Chem. Phys. 82 (1985) 4155
54. Lawton R.T., and Child M.S. Mol. Phys. 37 (1979) 1799
55. Partridge H., and Schwenke D.W. J. Chem. Phys. 106 (1997) 4618
56. Wang Y., Carter S., Braams B.J., and Bowman J.M. J. Chem. Phys. 128 (2008) 071101
57. For a review see,. Werner H.-J., and Pflüger K. Annu. Rep. Comp. Chem. 2 (2006) 53
58. Schütz M., and Werner H.-J. J. Chem. Phys. 114 (2001) 661
59. Boys S.F., and Bernardi F. Mol. Phys. 19 (1970) 553
60. D.G. Truhlar, Private Communication.
61. G. Tschumper, Private Communication.
62. Paul J.B., Provencal R.A., Chapo C., Roth K., Casaes R., and Saykally R.J. J. Phys. Chem. A 103 (1999) 2972
63. Huisken F., Kaloudis M., and Kulcke A. J. Chem. Phys. 104 (1996) 17
64. Huang Z.S., and Miller R.E. J. Chem. Phys. 91 (1989) 6613
65. Kuyanov-Prozument K., Choi M.Y., and Vilesov A.F. J. Chem. Phys. 132 (2010) 014304
66. Craig I.R., and Manolopoulos D.E. J. Chem. Phys. 121 (2004) 3368
67. Braams B.J., and Manolopoulos D.E. J. Chem. Phys. 125 (2006) 124105
68. Witt A., Ivanov S.D., Shiga M., Forbert H., and Marx D. J. Chem. Phys. 130 (2009) 194510
69. Ivanov S.D., Witt A., Shiga M., and Marx D. J. Chem. Phys. 132 (2010) 031101
70. Paesani F., and Voth G.A. J. Chem. Phys. 132 (2010) 014105
71. Bertie J.E., and Lan Z. Appl. Spectrosc. 50 (1996) 1047