Prediction of the Raman spectrum of the aqueous formate anion by a combined density functional theory and self-consistent-reaction-field study

Theoretical Chemistry Accounts

Volumn 105, Issue 1, 2000, Pages 68-76

  Magalhaes A L ^a   Madail S R R S ^a   Ramos, M J ^a  

^a UNIVERSITY OF PORTO   (Portugal)

Author keywords

Density functional theory; Formate anion; Raman spectra; Solvent effects Continuum

Indexed keywords

EID: 0034310201     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s002140000187     Document Type: Article

References (42)

1. Pople JA, Scott AP, Wong MW, Radom L (1993) Isr J Chem 33: 345-350
2. Pople JA, Krishnan R, Schlegel HB, Binkley JS (1979) Int J Quantum Chem Quantum Chem Symp 13: 225-241
3. Pulay P, Fogarasi G, Pongor, Boggs JE, Vargha AJ (1983) J Am Chem Soc 105: 7037-7047
4. Rauhut G, Pulay P (1995) J Phys Chem 99: 3093-3100
5. Wong MW (1996) Chem Phys Lett 256: 391-399
6. El-Azhary AA, Suter HU (1996) J Phys Chem 100: 15056-15063
7. Manogaran S, Chakraborty D (1998) J Mol Struct (THEOCHEM) 432: 139-151
8. Magdo I, Nemeth K, Mark F, Hildebrandt P, Schaffner K (1999) J Phys Chem A 103: 289-303
9. Grunenberg J, Herges R (1997) J Comput Chem 18: 2050-2059
10. Tomasi J, Persico M (1994) Chem Rev 94: 2027-2094
11. Cancès E, Mennucci B, Tomasi J (1997) J Chem Phys 107: 3032-3041
12. Cossi M, Barone V, Mennucci B, Tomasi J (1998) Chem Phys Lett 286: 253-260
13. Mennucci B, Cancès E, Tomasi J (1997) J Phys Chem B 101: 10506-10517
14. (a) Zheng Y, Ornstein RL (1996) J Am Chem Soc 118: 11237-11243;
15. (b) Sapse AM, Russel CS (1984) Int J Quantum Chem 26: 91-99;
16. Alagona G, Ohio C, Kollman P (1983) J Am Chem Soc 105: 5226-5230
17. 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, Avala 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.I. Gaussian, Pittsburgh, Pa
18. Slater JC (1974) Quantum theory of molecules and solids, vol 4. The self-consistent field for molecular and solids. McGraw-Hill. New York
19. Hohenberg P, Kohn W (1964) Phys Rev B 136: 864-871
20. Becke AD (1988) Phys Rev A 38: 3098-3100
21. Perdew JP, Burke K, Wang Y (1996) Phys Rev B 54: 16533-16539
22. Adamo C, Barone V (1997) Chem Phys Lett 274: 242-250
23. Gill PMW (1996) Mol Phys 89: 433-445
24. Vosko SH, Wilk L, Nusair M (1980) Can J Phys 58: 1200-1211
25. Lee C, Yang W, Parr RG (1988) Phys Rev B 37: 785-789
26. Perdew JP, Zunger A (1981) Phvs Rev B 23: 5048-5079
27. Perdew JP (1986) Phys Rev B 33: 8822-8824
28. Becke AD (1993) J Chem Phys 98: 1372-1377
29. Becke AD (1993) J Chem Phys 98: 5648-5652
30. Becke AD (1996) J Chem Phys 104: 1040-1046
31. Barone V, Cossi M (1998) J Phys Chem A 102: 1995-2001
32. Barone V, Cossi M, Tomasi J (1997) J Chem Phys 107: 3210-3221
33. 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
34. Kidd KG, Mantsch HH (1981) J Mol Spectrosc 85: 375-389
35. Thomas JO, Tellgren R, Almlöf J (1975) J Acta Crystallogr B 31: 1946-1955
36. McKean DC, Duncan JL, Batt L (1962) Spectrochim Acta A 29: 1037-1049
37. Newman R (1952) J Chem Phys 20: 1663-1664
38. Spinner E (1967) J Chem Soc B 879-885
39. Bartholomew RJ, Irish DE (1993) Can J Chem 71: 1728-1733
40. Ito K, Bernstein HJ (1956) Can J Chem 34: 170-174
41. Scott AP, Radom L (1996) J Chem Phys 100: 16502-16513, and references therein
42. Magalhàes AL, Gomes JANF (1997) Int J Quantum Chem 61: 725-739