Characterizing vibrational motion beyond internal coordinates

Theoretical Chemistry Accounts

Volumn 119, Issue 1-3, 2008, Pages 113-131

  Hug, Werner ^a   Fedorovsky, Maxim ^a  

^a UNIVERSITY OF FRIBOURG   (Switzerland)

Author keywords

Normal modes; Overlap of nuclear motion; Similarity; Vibrational energy distribution

Indexed keywords

EID: 37549069636     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-006-0185-2     Document Type: Article

References (44)

1. Sverdlov LM, Kovner MA, Krainov EP (1974). Vibrational spectra of polyatomic molecules. Halsted, New York
2. Holzwarth G, Hsu EC, Mosher HS, Faulkaner TR, Moscowitz A (1974). J Am Chem Soc 96:251
3. Nafie LA, Cheng JC, Stephens PJ (1975). J Am Chem Soc 97:3842
4. Nafie LA, Keiderling TA, Stephens PJ (1976). J Am Chem Soc 98:2715
5. Barron LD, Bogaard MP, Buckingham AD (1973). J Am Chem Soc 95:603
6. Barron LD, Bogaard MP, Buckingham AD (1973). Nature 241:113
7. Hug W, Kint S, Bailey GF, Scherer JR (1975). J Am Chem Soc 97:5589
8. Herzberg G (1945) Molecular structure and molecular spectra. II. Infrared and Raman spectra of polyatomic molecules. van Nostrand, New York
9. Wilson EB, Decius JC, Cross PC (1955) Molecular vibrations. Dover, New York
10. Fogarasi G, Pulay P (1985). Vib Spectra Struct 14:125-219
11. Dollish FR, Fateley WG, Bentley FF (1974) Characteristic Raman frequencies of organic compounds. Wiley, New York
12. Colthup NB, Daly LH, Wiberly SE (1975) Infrared and Raman spectroscopy. Academic, New York
13. Ashvar CS, Devlin FJ, Stephens PJ, Bak KL, Eggimann T, Wieser H (1998). J Phys Chem A 102:6842-6857
14. Hug W, Zuber G, de Meijere A, Khlebnikov AF, Hansen H-J (2001). Helv Chim Acta 84:1
15. Ruud K, Helgaker T, Bouř P (2002). J Phys Chem A 106:7448
16. Zuber G, Hug W (2004). Helv Chim Acta 87:2208
17. Jalkanen KJ, Nieminen RM, Frimand K, Bohr J, Bohr H, Wade RC, Tajkhorshid E, Suhai S (2001). Chem Phys 65:125
18. Jalkanen KJ, Nieminen RM, Knapp-Mohammady M, Suhai S (2003). Int J Quant Chem 92:239
19. Stephens PJ, Devlin FJ, Chabalowsky CF, Frisch MJ (1994). J Phys Chem 98:11623
20. Stephens PJ, Devlin FJ, Ashvar CS, Chabalowsky CF, Frisch MJ (1994). Farad Discuss 99:103-119
21. Hug W (2001). Chem Phys 264:53
22. Califano S (1976) Vibrational States. Wiley, New York
23. Melnik DG, Gopalakrishnan S, Miller TA (2003). J Chem Phys 118:3589
24. Cuony B, Hug W (1981). Chem Phys Lett 84:131
25. Goldstein H (1980) Classical mechanics. Addison-Wesley, Reading
26. Rosenfeld L (1965) Theory of electrons. Dover, New York
27. Kabsch W (1976). Acta Cryst A32:922-923
28. Kabsch W (1978). Acta Cryst A34:827-828
29. Heisterberg DJ (1990). A program to superimpose atoms of two molecules by the quaternion method. http://www.ccl.net/cca/software/SOURCES/C/quaternion- mol-fit/quatfit.c
30. Kneller GR (1991). Mol Simul 7:113-119
31. Fedorovsky M (2006). PyVib2, a program for analyzing vibrational motion and vibrational spectra, 2006. To be published under the general public licence.
32. Becke AD (1997). J Chem Phys 107:8554
33. Hamprecht FA, Cohen AJ, Tozer DJ, Handy NC (1998). J Chem Phys 109:6264
34. Jensen F (2001). J Chem Phys 115:9113-9125
35. Jensen F (2002a). J Chem Phys 116:7372-7379
36. Jensen F (2002b). J Chem Phys 117:9234-9240
37. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA Jr, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox JE, Hratchian HP, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, Zakrzewski VG, Dapprich S, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, xKeith DJ, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Gonzalez C, Pople JA (2004) Gaussian 03, Revision C.01. Gaussian Inc., Wallingford
38. Hug W, Fedorovsky M (2006). To be published
39. Hug W, Haesler J (2005). Int J Quant Chem 104:695-715
40. Handy NC, Cohen AJ (2001). Mol Phys 99:403
41. Hoe W-M, Cohen AJ, Handy NC Chem Phys Lett 341:319
42. Kendall RA, Dunning TH Jr (1992). J Chem Phys 96:6796-6806
43. Stanton JF, Gauss J, Watts JD, Nooijen M, Oliphant N, Perera SA, Szalay PG, Lauderdale WJ, Kucharski SA, Gwaltney SR, Beck S, Balkova A, Bernholdt DE, Baeck KK, Rozyczko P, Sekino H, Hober C, Bartlett RJ (2005). ACESII, Advanced Concepts in Electronic Structure, v.2.4.0-stable
44. Cheeseman PJ, Frisch MJ, Devlin FJ, Stephens PJ (1996). J Chem Phys Lett 252:211