Vibrational analysis of small species in the liquid phase by a combined density functional theory and polarizable continuum method

Theoretical Chemistry Accounts

Volumn 110, Issue 2, 2003, Pages 70-78

  Magalhaes A L ^a   Soares Pinto, A S ^a  

^a UNIVERSITY OF PORTO   (Portugal)

Author keywords

Continuum; Density functional theory; Frequency scaling; Raman spectra; Solvent effects

Indexed keywords

ACETONE; ACETONITRILE; BENZENE; CARBON TETRACHLORIDE; CHLOROFORM; ION; METHANOL; NITROMETHANE; ORGANIC COMPOUND; WATER;

ARTICLE; CHEMICAL MODEL; CORRELATION ANALYSIS; DENSITY FUNCTIONAL THEORY; ELECTRICITY; LIQUID; MATHEMATICAL ANALYSIS; POLARIZATION; SOLUTE; SOLVATION; SOLVENT EFFECT; THEORY; VACUUM; VIBRATION;

EID: 0141924757     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-003-0452-4     Document Type: Article

References (54)

1. Parr RG, Yang W (1989) Density-functional theory of atoms and molecules. Oxford University Press, New York
2. Johnson BG, Gill PMW, Pople JA (1993) J Chem Phys 98:5612-5626
3. (a) Burke K, Perdew JP, Wang Y (1998) In: Dobson JF, Vignale G, Das MP (eds) Electronic density functional theory - Recent progress and new directions. Plenum, New York, p 89;
4. (b) Bartolotti LJ, Flurchick K (1996) In: Lipkowitz KB, Boyd DB (eds) Reviews in computational chemistry, vol VII,VCH, New York, pp 187-216
5. Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785-789
6. Becke AD (1993) J Chem Phys 98:5648-5652
7. Pople JA, Scott AP, Wong MW, Radom L (1993) Isr J Chem 33:345-350
8. Pople JA, Krishnan R, Schlegel HB, Binkley JS (1979) Int J Quantum Chem Quantum Chem Symp 13:225-241
9. Pulay P, Fogarasi G, Pongorg, Boggs JE, Vargha A (1983) J Am Chem Soc 105:7037-7047
10. Rauhut G, Pulay P (1995) J Phys Chem 99:3093-3100
11. Wong MW (1996) Chem Phys Lett 256:391-399
12. Magalhães AL, Gomes JANF (1997) Int J Quantum Chem 61:725-739
13. Magalhães AL, Madaíl SRRS, Ramos MJ (2000) Theor Chem Acc 105:68-76
14. Pople JA, Schlegel MB, Krishnan R, Defrees DJ, Bimkley JS, Frish MJ, Whiteride RA, Mont RF, Mehre WJ (1981) Int J Quantum Chem Quantum Chem Symp 15:269-278
15. El-Azhary AA, Suter HU (1996) J Phys Chem 100:15056-15063
16. Manogaran S, Chakraborty D (1998) J Mol Struct (THEOCHEM) 432:139-151
17. Magdo I, Nemeth K, Mark F, Hildebrandt P, Schaffner K (1999) J Phys Chem A 103:289-303
18. Grunenberg J, Herges R (1997) J Comput Chem 18:2050-2059
19. Scott AP, Radom L (1996) J Chem Phys 100:16502-16513
20. Palafox ML (2000) Int J Quantum Chem 77:661-684
21. Baker J, Andrsej A, Pulay P (1998) J Phys Chem A 102:1412-1424
22. Yoshida H, Ehara A, Matsuura H (2000) Chem Phys Lett 325:477-483
23. Yoshida H, Takeda K, Okamura J, Ehara A, Matsuura H (2002) J Phys Chem A 106:3580-3586
24. Tomasi J, Persico M (1994) Chem Rev 94:2027-2094
25. (a) Cancès E, Mennucci B (1998) J Math Chem 23:309-326;
26. (b) Cancès E, Mennucci B, Tomasi J (1997) J Chem Phys 107:3032-3041;
27. (c) Mennucci B, Cancès E, Tomasi J (1997) J Phys Chem B 101:10506-10517;
28. (d) Mennucci B, Cammi R, Tomasi J (1998) J Chem Phys 109:2798-2807
29. Mennucci B, Cammi R, Tomasi J (1999) J Chem Phys 110:6858-6870
30. Cossi M, Barone V, Mennucci B, Tomasi J (1998) Chem Phys Lett 286:253-26
31. Cossi M, Scalmani G, Rega N, Barone V (2002) J Chem Phys 117:43-54
32. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA, Startmann RE, Burant JC, Dapprich S, Millan JM, Daniels AD, Kudin KN, Strain MC, Frakas 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, Gozalez C, Challacombe M, Gill PMW, Johnson BG, Chen W, Wong MW, Andres JL, Head-Gordon M, Replogle ES, Pople JA (1998) Gaussian 98, revision A.3. Gaussian, Pittsburgh, PA
33. Barone V, Cossi M, Tomasi J (1997) J Chem Phys 107:3210-3221
34. Flükiger P, Lüthi HP, Portmann S, Weber J (2000) MOLEKEL 4.0. Swiss Center for Scientific Computing, Manno, Switzerland
35. Herzberg G (1945) Molecular spectra and molecular structure II. Infrared and Raman spectra of polyatomic molecules. Van Nostrand Reinhold, New York
36. Lagset E, Klaboe P, Kloster-Jensen E, Cyvin SJ, Nicolaisen FM (1973) Spectrochim Acta Part A 29:17-28
37. Shimanouchi T (1972) Tables of molecular vibrational frequencies, vol I. National Bureau of Standards, Washington, DC
38. Devia JE, Carter JC (1973) Spectrochim Acta Part A 29:613-621
39. Sverdlov LM, Kovner MA, Krainov EP (1974) Vibrational spectra of polyatomic molecules. Wiley, New York
40. Wilson TP (1943) J Chem Phys 11:361-368
41. (a) Cutmore EA, Hallam HE (1969) Spectrochim Acta Part A 25:1767-1784;
42. (b) Carter JC, Devia JE (1973) Spectrochim Acta Part A 29:623-632
43. Kidd GK, Mantsch HH (1981) J Mol Spectrosc 85:375-389
44. Hibben JH (1939) The Raman effect and its chemical applications. Reinhold, New York
45. Daly FP, Brown CW (1975) J Phys Chem 79:350-354
46. Brown LC, Began GM, Boyd GE (1969) J Am Chem Soc 91:2250-2254
47. Müller A, Mohan N, Cristophliemk P, Tossidis I, Dräger M (1973) Spectrochim Acta Part A 29:1345-1356
48. Lagset E, Klaboe P, Kloster-Jensen E (1973) Spectrochim Acta Part A 29:17-28
49. Bartholomew RJ, Irish DE (1993) Can J Chem 71:1728-1733
50. Brooker MH (1975) J Chem Soc Faraday Trans 71:647-656
51. Schulze H, Weinstock G, Müller A, Vandrish G (1973) Spectrochim Acta Part A 29:1705-1709
52. Hester RE, Plane RA (1964) J Chem Phys 40:411-414
53. Cappelli C, Mennucci B, da Silva C, Tomasi J (2000) J Chem Phys 112:5382-5392
54. Cappelli C, da Silva C, Tomasi J (2001) J Mol Struct (THEOCHEM) 544:191-20