Solvent effects on the n→π* electronic transition in formaldehyde: A combined coupled cluster/molecular dynamics study

Journal of Chemical Physics

Volumn 121, Issue 17, 2004, Pages 8435-8445

  Kongsted, Jacob ^a   Osted, Anders ^a   Mikkelsen, Kurt V ^a   Åstrand, Per Olof ^b   Christiansen, Ove ^c  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

^b NORWEGIAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Norway)

^c AARHUS UNIVERSITY   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

BOUNDARY CONDITIONS; ELECTRIC EXCITATION; ELECTRON TRANSITIONS; GROUND STATE; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; QUANTUM THEORY; STABILIZATION; STATISTICAL METHODS;

EXCITATION ENERGY; GAS PHASE; POLARIZATION EFFECTS; SOLVENT EFFECTS;

FORMALDEHYDE;

EID: 9744232159     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1804957     Document Type: Article

References (71)

1. D. E. Freeman and W. J Klemperer, J. Chem. Phys. 45, 52 (1966).
2. F. London, Z. Phys. Chem. Abt. B 11, 222 (1930).
3. F. London, Trans. Faraday Soc. 33, 8 (1937).
4. F. C. Grozema and P. T. van Duijnen, J. Phys. Chem. A 102, 7984 (1998).
5. R. M. Levy, D. B. Kitchen, J. T. Blair, and K. Krogh-Jespersen, J. Phys. Chem. 94, 4470 (1990).
6. S. E. DeBolt and P. A. Kollman, J. Am. Chem. Soc. 112, 7515 (1990).
7. J. S. Bader, C. M. Cortis, and B. J. Berne, J. Chem. Phys. 106, 2372 (1997).
8. H. Fukunaga and K. Morokuma, J. Phys. Chem. 97, 59 (1993).
9. K. V. Mikkelsen, A. Cesar, H. Ågren, and H. J. A. Jensen, J. Chem. Phys. 103, 9010 (1995).
10. B. Mennucci, R. Cammi, and J. Tomasi, J. Chem. Phys. 109, 2798 (1998).
11. M. L. Sánchez, M. A. Aguilar, and F. J. O. del Valle, J. Phys. Chem. 99, 15758 (1995).
12. S. Andrade do Monte, T. Müller, M. Dallos, H. Lischka, M. Diedenhofen, and A. Klamt, Theor. Chem. Acc. 111, 78 (2004).
13. A. Warshel and M. Levitt, J. Mol. Biol. 103, 227 (1976).
14. M. Dupuis, Y. Kawashima, and K. Hirao, J. Chem. Phys. 117, 1256 (2002).
15. Y. Kawashima, M. Dupuis, and K. Hirao, J. Chem. Phys. 117, 248 (2002).
16. J. T. Blair, K. Krogh-Jespersen, and R. M. Levy, J. Am. Chem. Soc. 111, 6948 (1989).
17. M. E. Martin, M. L. Sánchez, F. J. O. del Valle, and M. A. Aguilar, J. Chem. Phys. 113, 6308 (2000).
18. S. Ten-no, F. Hirata, and S. Kato, J. Chem. Phys. 100, 7443 (1994).
19. M. A. Thompson, J. Phys. Chem. 100, 14492 (1996).
20. K. Naka, A. Morita, and S. Kato, J. Chem. Phys. 110, 3484 (1999).
21. S. Ten-no, F. Hirata, and S. Kato, Chem. Phys. Lett. 214, 391 (1993).
22. J. Kongsted, A. Osted, T. B. Pedersen, K. V. Mikkelsen, and O. Christiansen, J. Phys. Chem. A (accepted for publication).
23. M. L. Sánchez, M. E. Martin, M. A. Aguilar, and F. J. O. del Valle, Chem. Phys. Lett. 310, 195 (1995).
24. S. Canuto and K. Coutinho, Int. J. Quantum Chem. 77, 192 (2000).
25. K. Coutinho, N. Saavedra, A. Serrano, and S. Canuto, J. Mol. Struct.: THEOCHEM 539, 171 (2001).
26. K. Coutinho and S. Canuto, J. Chem. Phys. 113, 9132 (2000).
27. J. T. Blair, J. D. Westbrook, R. M. Levy, and K. Krogh-Jespersen, Chem. Phys. Lett. 154, 531 (1989).
28. Y. Dimitrova and S. D. Peyerimhoff, J. Phys. Chem. 97, 12731 (1993).
29. A. Warshel, J. Phys. Chem. 83, 1640 (1979).
30. V. Luzhkov and A. Warshel, J. Am. Chem. Soc. 113, 4491 (1991).
31. J. Gao and K. Byun, Theor. Chem. Ace. 96, 151 (1997).
32. M. A. Thompson and G. K. Schenter, J. Phys. Chem. 99, 6374 (1995).
33. A. Warshel and Z. T. Chu, J. Phys. Chem. B 105, 9857 (2001).
34. J. Kongsted, A. Osted, K. V. Mikkelsen, and O. Christiansen, Mol. Phys. 100, 1813 (2002).
35. J. Kongsted, A. Osted, K. V. Mikkelsen, and O. Christiansen, J. Phys. Chem. A 107, 2578 (2003).
36. J. Kongsted, A. Osted, K. V. Mikkelsen, and O. Christiansen, Chem. Phys. Lett. 364, 379 (2002).
37. J. Kongsted, A. Osted, K. V. Mikkelsen, and O. Christiansen, J. Chem. Phys. 118, 1620 (2002).
38. J. Kongsted, A. Osted, K. V. Mikkelsen, and O. Christiansen, J. Chem. Phys. 119, 10519 (2003).
39. J. Kongsted, A. Osted, K. V. Mikkelsen, and O. Christiansen, J. Chem. Phys. 120, 3787 (2004).
40. R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
41. O. Christiansen, P. Jørgensen, and C. Hättig, Int. J. Quantum Chem. 68, 1 (g1998).
42. J. Olsen and P. Jørgensen, J. Chem. Phys. 82, 3235 (1985).
43. T. Bercovici, J. King, and R. S. Becker, J. Chem. Phys. 56, 3956 (1972).
44. D. R. Kent IV, S. L. Widicus, G. A. Blake, and W. A. Goddard III, J. Chem. Phys. 119, 5117 (2003).
45. CCSD/d-aug-cc-pVTZ vertical excitation energy calculations using a B3LYP/cc-pVTZ molecular geometry.
46. M. B. Robin, Higher Excited States of Polyatomic Molecules (Academic, New York, 1985), Vol. III.
47. P. Linse, MOLSIM is an integrated MD/MC/BD simulation program belonging to the MOLSIM package, Version 3.3.0, Dec 05, 2001.
48. T. M. Nymand and P. Linse, J. Chem. Phys. 112, 6386 (2000).
49. T. M. Nymand and P. Linse, J. Chem. Phys. 112, 6152 (2000).
50. M. Tanaka, G. Girard, R. Davis, A. Peuto, and N. Bignell, Metrologia 38, 301 (2001).
51. M. P. Alien and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).
52. P. Ahlström, A. Wallqvist. S. Engström, and B. Jönsson, Mol. Phys. 68, 563 (1989).
53. W. L. Jørgensen, J. Am. Chem. Soc. 103, 335 (1981).
54. F. J. Lovas, J. Phys. Chem. Ref. Data 7, 1445 (1978).
55. T. M. Nymand, P. Linse, and P. O. Åstrand, Mol. Phys. 99, 335 (2001).
56. O. Christiansen and K. V. Mikkelsen, J. Chem. Phys. 110, 8348 (1999).
57. O. Christiansen, A. Halkier, H. Koch, P. Jørgensen, and T. Helgaker, J. Chem. Phys. 108. 2801 (1998).
58. T. Helgaker, H. J. A. Jensen, P. Jørgensen et al., DALTON, an ab initio Electronic Structure Program, Release 1.2 (2001). See http:// www.kjemi.uio.no/software/dalton/dalton.html
59. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
60. O. Christiansen, H. Koch, and P. Jørgensen, Chem. Phys. Lett. 243, 409 (1995).
61. O. Christiansen, H. Koch, P. Jørgensen, and T. Helgaker, Chem. Phys. Lett. 263, 530 (1996).
62. A. Osted, J. Kongsted, K. Mikkelsen, and O. Christiansen, Mol. Phys. 101, 2055 (2003).
63. O. Christiansen, MIDASCPP, (Molecular Interactions, Dynamics and Simulation in C++) Chemistry Program Package, 2004.
64. M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys. 80, 3265 (1984).
65. J. Kongsted, T. B. Pedersen, A. Osted, Aa. E. Hansen, K. V. Mikkelsen, and O. Christiansen, J. Phys. Chem. A 108, 3632 (2004).
66. O. Engkvist, P. O. Åstrand, and G. Karlström, Chem. Rev. (Washington, D.C.) 100, 4087 (2000).
67. O. Christiansen and K. V. Mikkelsen, J. Chem. Phys. 110, 1365 (1999).
68. G. D. Billing and K. V. Mikkelsen, Chem. Phys. 182, 249 (1994).
69. C. Grey and K. E. Gubbins, Theory of Molecular Fluids (Clarendon, Oxford, 1984), Vol. 1.
70. D. E. Freeman and W. Klemperer, J. Chem. Phys. 45, 52 (1966).
71. S. J. Wiener, P. A. Kollman, D. A. Case, U. C. Singh, C. Ohio, G. Alagona, S. Profeta, Jr., and P. Weiner, J. Am. Chem. Soc. 106, 765 (1984).