Progress in the quantum description of vibrational motion of polyatomic molecules

Theory and Applications of Computational Chemistry

Volumn , Issue , 2005, Pages 251-267

  Bowman, Joel M ^a   Carter, Stuart ^a,b   Handy, Nicholas C ^c  

^a EMORY UNIVERSITY   (United States)

^b UNIVERSITY OF READING   (United Kingdom)

^c UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84885092133     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1016/B978-044451719-7/50054-8     Document Type: Chapter

References (79)

1. Wilson E.B., Decius J.C., Cross P.C. Molecular vibrations, the theory of infrared and Raman vibrational spectroscopy 1980, Dover, New York.
2. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Milliam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foreman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, 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, C. Gonzalez and J.A. Pople, Gaussian, Inc., Pittsburgh, 2004.
3. MOLPRO is a package of ab initio programs written by H.-J. Werner, P.J. Knowles, M. Schütz, R. Lindh, P. Celani, T. Korona, G. Rauhut, F.R. Manby, R.D. Amos, A. Bernhardsson, A. Berning, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, A.W. Lloyd, S.J. McNicholas, W. Meyer, M.E. Mura, A. NicklaB, P. Palmieri, R. Pitzer, U. Schumann, H. Stoll, A.J. Stone, R. Tarroni and T. Thorsteinsson. Birmingham, UK, 2002.
4. Normal mode analysis: Theory and applications to biological and chemical systems 2005, CRC Press, New York. Q. Cui, I. Bahar (Eds.).
5. Nielsen H.H. Rev. Mod. Phys. 1951, 23:90.
6. Mills I. Molecular spectroscopy: Modern research 1972, Academic Press, London. K.N. Rao, C.W. Mathews (Eds.).
7. Aliev M.R., Papousek D. Molecular vibrational-rotational spectra 1982, Academic Press, New York.
8. McCoy A.B., Sibert E.L. Dynamics of molecules and chemical reactions 1996, Marcel Dekker, Prague. R.E. Wyatt, J.Z.H. Zhang (Eds.).
9. Kellman M.E. Ann. Rev. Phys. Chem. 1995, 46:395.
10. Harding L.B., Ermler W.C. J. Comput. Chem. 1985, 6:13.
11. Gaw J.F., Willetts A., Green W.H., Handy N.C. Advanced molecular vibrations and collision dynamics 1991, IB. JAI, New York. J.M. Bowman, M.A. Ratner (Eds.).
12. ANHARM is a FORTRAN program written for VPT2 analyses, Y. Yamaguchi, H.F. Schaefer III, Center for Computational Chemistry, University of Georgia, Athens, GA 30602 (USA).
13. M.E. Varner, J. Vazquez and J.F. Stanton, private communication.
14. Watson J.K.G. Mol. Phys. 1968, 15:479.
15. Romanowski H., Bowman J.M., Harding L. J. Chem. Phys. 1985, 82:4155.
16. Dunn K.M., Boggs J.E., Pulay P. J. Chem. Phys. 1985, 85:5838.
17. Bowman J.M. J. Chem. Phys. 1978, 68:608.
18. Bowman J.M. Acc. Chem. Res. 1986, 19:202. For reviews, see.
19. Ratner M.A., Gerber R.B. J. Phys. Chem. 1986, 90:20.
20. Jelski D.A., Haley R.H., Bowman J.M. J. Comp. Chem. 1996, 17:1654. For a general code based on the VSCF method see.
21. Jung J.O., Gerber R.B. J. Chem. Phys. 1996, 105:10332.
22. Norris L.S., Ratner M.A., Roitberg A.E., Gerber R.B. J. Chem. Phys. 1996, 105:11261.
23. Christiansen O. J. Chem. Phys. 2004, 120:2149.
24. Gregurick S.K., Chaban G.M., Gerber R.B. J. Phys. Chem. A 2002, 106:8696.
25. Bowman J.M., Christoffel K., Tobin F. J. Phys. Chem. 1979, 83:905.
26. Carter S., Culik S.J., Bowman J.M. J. Chem. Phys. 1997, 107:10458.
27. Carter S., Huang X., Carter S., Bowman J.M. J. Chem. Phys. 2003, 118:5431.
28. Carter S., Bowman J.M., Handy N. Theor. Chem. Acc. 1998, 100:191.
29. Carter S., Bowman J.M., Braams B.J. Chem. Phys. Lett. 2001, 342:636.
30. Carter S., Handy N.C. Chem. Phys. Lett. 2002, 352:1.
31. Whitehead R.J., Handy N.C. J. Mol. Spectrosc. 1975, 55:356.
32. Bowman J.M., Bittman J.S., Harding L.B. J. Chem. Phys. 1986, 85:911.
33. Carrington T. Encyclopedia of computational chemistry 1998, 5:3157-3166. Wiley, Greenwich. S. Paul von Rague (Ed.).
34. Light J.C., Carrington T. Adv. Chem. Phys. 2000, 114:263.
35. Tennyson J., Barletta P., Kostin M.A., Polyansky O.L., Zobov N.F. Spectrochim. Acta A 2002, 58:663.
36. Carter S., Bowman J.M., Harding L.B. Spectrochim. Acta A 1997, 53:1179.
37. Carter S., Shnider H.M., Bowman J.M. J. Chem. Phys. 1999, 110:8417.
38. Carter S., Bowman J.M. J. Phys. Chem. 2000, 104:2443.
39. Chakraborty A., Truhlar D.G., Bowman J.M., Carter S. J. Chem. Phys. 2004, 121:2071.
40. Bowman J.M., Huang X., Carter S. Spectrochim. Acta Part A 2002, 58:839.
41. Huang X., Carter S., Bowman J.M. J. Phys. Chem. B 2002, 106:8182.
42. Huang X., Carter S., Bowman J. J. Chem. Phys. 2003, 118:5431.
43. Colwell S.M., Carter S., Handy N.C. Mol. Phys. 2003, 101:523.
44. Rajamäki T., Miani A., Halonen L. J. Chem. Phys. 2003, 118:10929.
45. Carter S., Bowman J.M. J. Chem. Phys. 1998, 108:4397.
46. Dzegilenko F., Bowman J.M., Carter S. J. Chem. Phys. 1998, 109:7506.
47. Leonard C., Carter S., Handy N.C., Knowles P.J. Mol. Phys. 2001, 99:1335.
48. Leonard C., Handy N.C., Carter S., Bowman J.M. Spectrochim. Acta A 2002, 58:825.
49. Leonard C., Carter S., Handy N.C. Phys. Chem. Chem. Phys. 2002, 4:4087.
50. Senent M.L., Palmieri P., Carter S., Handy N.C. Chem. Phys. Lett. 2002, 354:1.
51. Irle S., Bowman J.M. J. Chem. Phys. 2000, 113:8401.
52. Huang X., Cho H.M., Carter S., Ojamae L., Bowman J.M., Singer S.J. J. Phys. Chem. A 2003, 107:7142.
53. Dai J., Bacic Z., Huang X., Carter S., Bowman J.M. J. Chem. Phys. 2003, 119:6571.
54. Leonard C., Chambaud G., Rosmus P., Carter S., Handy N.C. Phys. Chem. Chem. Phys. 2001, 3:508.
55. Burcl R., Carter S., Handy N.C. Chem. Phys. Lett. 2003, 380:237.
56. Bowman J.M., Christoffel K., Weinberg G. J. Mol. Struct. (THEOCHEM) 1999, 461-462:71.
57. Bowman J.M., Shnider H.M. J. Chem. Phys. 1999, 110:4428.
58. Christoffel K.M., Bowman J.M. J. Phys. Chem. A 1999, 103:3020.
59. Kaledin A.L., Huang X., Bowman J.M. Chem. Phys. Lett. 2003, 384:80.
60. Burcl R., Carter S., Handy N.C. Phys. Chem. Chem. Phys. 2004, 6:340.
61. Miller W.H., Handy N.C., Adams J.E. J. Chem. Phys. 1980, 72:99.
62. Carter S., Handy N.C. J. Chem. Phys. 2000, 113:987.
63. Carter S., Handy N.C. Spectrochim. Acta A 2004, 60:2107.
64. Koput J., Carter S., Handy N.C. J. Phys. Chem. A 1998, 102:6325.
65. Hougen J.T., Bunker P.R., Johns J.W.C. J. Mol. Spectrosc. 1973, 45:136.
66. Tew D.P., Handy N.C., Carter S. Mol. Phys. 2001, 99:393.
67. Tew D.P., Handy N.C., Carter S., Irle S., Bowman J. Mol. Phys. 2003, 101:3513.
68. Huang X., Braams B.J., Carter S., Bowman J.M. J. Am. Chem. Soc. 2004, 126:5042.
69. Price E.A., Robertson W.H., Diken E.G., Weddle G.H., Johnson M.A. Chem. Phys. Lett. 2002, 366:412.
70. Samson C.C.M., Klopper W. J. Mol. Struct. (THEOCHEM) 2002, 586:201.
71. Diken E.G., Headrick J.M., Roscioli J.R., Bopp J.C., Johnson M.A., McCoy A.B., Huang X., Carter S., Bowman J.M. J. Phys. Chem. A 2005, 109:571.
72. A.B. McCoy, X. Huang, S. Carter, J.M. Bowman and N.C. Handy, to be published.
73. Handy N.C., Carter S. Molec. Phys. 2004, 102:2201.
74. Rauhut G. J. Chem. Phys. 2004, 121:9312.
75. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Milliam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foreman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, 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, C. Gonzalez and J.A. Pople, Gaussian, Inc., Pittsburgh, 2004.
76. MOLPRO is a package of ab initio programs written by H.-J. Werner, P.J. Knowles, M. Schütz, R. Lindh, P. Celani, T. Korona, G. Rauhut, F.R. Manby, R.D. Amos, A. Bernhardsson, A. Berning, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, A.W. Lloyd, S.J. McNicholas, W. Meyer, M.E. Mura, A. NicklaB, P. Palmieri, R. Pitzer, U. Schumann, H. Stoll, A.J. Stone, R. Tarroni and T. Thorsteinsson. Birmingham, UK, 2002.
77. ANHARM is a FORTRAN program written for VPT2 analyses, Y. Yamaguchi, H.F. Schaefer III, Center for Computational Chemistry, University of Georgia, Athens, GA 30602 (USA).
78. M.E. Varner, J. Vazquez and J.F. Stanton, private communication.
79. A.B. McCoy, X. Huang, S. Carter, J.M. Bowman and N.C. Handy, to be published.