ChelpG and QTAIM atomic charge and dipole models for the infrared fundamental intensities of the fluorochloromethanes

Theoretical Chemistry Accounts

Volumn 121, Issue 3-4, 2008, Pages 173-179

  Gomes, Thiago C F ^a   Viçozo Da Silva Jr , João ^a   Vidal, Luciano N ^a   Vazquez, Pedro A M ^a   Bruns, Roy E ^a  

^a UNIVERSITY OF CAMPINAS   (Brazil)

Author keywords

Atomic charges; ChelpG; Dipole moment derivatives; Infrared intensities; QTAIM

Indexed keywords

EID: 53549090150     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-008-0461-4     Document Type: Article

References (24)

1. RLA Haiduke RE Bruns 2005 J Phys Chem A 109 2680
2. JS Viçozo Jr RAL Haiduke RE Bruns 2006 J Phys Chem A 110 4839
3. JS Viçozo Jr SHDM Faria RLA Haiduke RE Bruns 2007 J Phys Chem A 111 515
4. SHDM Faria JS Viçozo Jr RLA Haiduke LN Vidal PAM Vazquez RE Bruns 2007 J Phys Chem A 111 7870
5. Bader RFW (1990) Atoms in molecules: a quantum theory. Clarendon Press, Oxford
6. RFW Bader A Larouche C Gatti MT Carrol PJ MacDougall KB Wiberg 1987 J Chem Phys 87 1142
7. CM Breneman KB Wiberg 1990 J Comput Chem 11 361
8. LE Chirlian MM Francl 1987 J Comput Chem 8 894
9. E Mayaan A Moser AD MacKerell DM York 2007 J Comput Chem 28 495
10. PI Nagy G Alagona C Ghio 2007 J Chem Theory Comput 3 1249
11. G Kamath G Georgiev JJ Potoff 2005 J Phys Chem B 109 19463
12. AR Katritzky NG Akhmedov J Doskocz PP Mohapatra CD Hall 2007 A Guven, Magn Res Chem 45 532
13. Overend J (1963) In: Davies M (ed) Infrared spectroscopy and molecular structure, Chap. 10, p 354. Elsevier, New York
14. WB Person JH Newton 1974 J Chem Phys 61 1040
15. JF Biarge J Herranz J Morcillo 1961 Na R Soc Esp Fis Quim Ser A 57 81
16. J Ciolowski 1989 J Am Chem Soc 111 8333
17. RLA Haiduke EA de Oliveira RE Bruns 2004 J Phys Chem A 108 6788
18. Gaussian 03, Revision D.02, 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, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson BG, Chen W, Wong MW, Gonzalez C, Pople JA Gaussian Inc., Wallington CT, 2004
19. LN Vidal PAM Vazquez 2003 Quim Nova 26 507
20. LN Vidal PAM Vazquez 2005 Int J Quant Chem 103 632
21. McClellan AL (1963) Tables of experimental dipole moments. W. H. Freeman, San Francisco
22. PH Guadagnini RE Bruns 1995 J Am Chem Soc 117 4144
23. IS Scarminio B de Barros Neto AE de Oliveira RLA Haiduke RE Bruns 2001 J Mol Struct (Theochem) 539 149
24. PH Guadagnini AE Oliveira RE Bruns BB Neto 1997 J Am Chem Soc 119 4224