An ab initio study of the low-lying 1A' electronic states of indene

Journal of Molecular Structure: THEOCHEM

Volumn 464, Issue 1-3, 1999, Pages 121-128

  Borin, Antonio Carlos ^a   Serrano Andrés, Luis ^b  

^a UNIVERSITY OF SÃO PAULO   (Brazil)

^b UNIVERSITY OF VALENCIA   (Spain)

Author keywords

CASSCF CASPT2; Indene; Spectroscopy; UV

Indexed keywords

ADENINE; GUANINE; INDENE; INDENE DERIVATIVE; INDOLE; PURINE; UNCLASSIFIED DRUG;

CHEMICAL STRUCTURE; COMPARATIVE STUDY; CONFERENCE PAPER; ELECTROCHEMISTRY; STRUCTURE ANALYSIS; ULTRAVIOLET SPECTROSCOPY;

EID: 0033580543     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(98)00541-7     Document Type: Conference Paper

References (39)

1. Gard J.C., Williot F., Bernard M., Richard P., Kubicki M., Lucas D., Mugnier Y., Lessard J. New J. Chem. 21:1997;929.
2. Klots T.D. Spectrochim. Acta Part A. 51:1995;2324.
3. Zilberg S., Kendler S., Haas Y. J. Phys. Chem. 100:1996;10869.
4. H.H. Perkampus, UV-VIS Atlas of Organic Compounds, VCH, Weinheim, Germany, 1992.
5. Evleth E.M. Theor. Chim. Acta. 16:1970;22.
6. Evelth E.M. J. Am. Chem. Soc. 89:1967;6445.
7. Evelth E.M. Theor. Chim. Acta. 11:1968;145.
8. Pople J.A. Trans. Faraday Soc. 49:1953;1375.
9. Pariser R., Parr R.G. J Chem Phys. 21:1953;466.
10. Parr R.G. J. Chem. Phys. 33:1960;1184.
11. Buemi G., Zuccarello F., Raudino A. J. Mol. Struc. (Theochem). 89:1982;43.
12. Andersson K., Malmqvist P-Å., Roos B.O., Sadlej A.J., Wolinski K. J. Phys. Chem. 94:1990;5483.
13. Andersson K., Malmqvist P-Å., Roos B.O. J. Chem. Phys. 96:1992;1218.
14. K. Andersson, Ph.D. thesis, University of Lund, Theor. Chemistry, Chem. Center, Sweden, 1992.
15. B.O. Roos. M.P. Fülscher, Per-Åke Malmqvist, M. Merchán, L. Serrano-Andrés, in: S.R. Langhoff (Ed.), Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, Kluwer Academic Publishers, Dordrecht, The Netherlands, 1995, p. 357.
16. B.O. Roos, K. Andersson, M.P. Fülscher, P.-Å. Malmqvist, L. Serrano-Andrés, K. Pierloot, M. Merchán, in: I. Prigogine, S.A. Rice (Eds.), Advances in Chemical Physics: New Methods in Computational Quantum Mechanics, Vol. XCIII, Wiley, New York, 1996, p. 219.
17. Serrano-Andrés L., Roos B.O. J. Am. Chem. Soc. 118:1996;185.
18. Fülscher M.P., Serrano-Andrés L., Roos B.O. J. Am. Chem. Soc. 119:1997;6168.
19. A.C. Borin, L. Serrano-Andrés, M.P. Fülscher, B.O. Roos, J. Phys. Chem. (1997) submitted.
20. Li Y.S., Jalilian M.R., Durig J.R. J. Mol. Struct. 51:1979;171.
21. Smithson T.L., Shaw R.A., Wieser H. J. Chem. Phys. 81:1984;4281.
22. Widmark P-O., Malmqvist P-Å., Roos B.O. Theor. Chim. Acta. 77:1990;291.
23. Rubio M., Merchan M., Ortí E., Roos B.O. Chem. Phys. 179:1994;395.
24. Roos B.O., Andersson K., Fülscher M.P. Chem. Phys. Letters. 192:1992;5.
25. Fülscher M.P., Andersson K., Roos B.O. J. Phys. Chem. 96:1992;9204.
26. Serrano-Andrés L., Merchán M., Nebot-Gil I., Lindh R., Roos B.O. J. Chem. Phys. 98:1993;3151.
27. Serrano-Andrés L., Merchán M., Nebot-Gil I., Roos B.O., Fülscher M.P. J. Am. Chem. Soc. 115:1993;6184.
28. Serrano-Andrés L., Lindh R., Roos B.O., Merchán M. J. Phys. Chem. 97:1993;9360.
29. -Å Malmqvist P. Int. J. Quantum Chem. 30:1986;479.
30. Malmqvist P-Å., Roos B.O. Chem. Phys. Letters. 155:1989;189.
31. K. Andersson, B.O. Roos, in: R. Yarkony (Ed.), Modern electron structure theory. Advanced Series in Physical Chemistry, Vol. 1, World Scientific, Singapore, 1995, p. 55.
32. Roos B.O., Andersson K. Chem. Phys. Letters. 245:1995;215.
33. Roos B.O., Andersson K., Fülscher M.P., Serrano-Andrés L., Pierloot K., Merchán M., Molina V. J. Mol. Struct. (Theochem). 388:1996;257.
34. TM, Version 2.25b, internal release, IBM Corporation, Almaden, USA, 1995.
35. K. Andersson, M.P. Fülscher, G. Karlström, R. Lindh, P.-Å. Malmqvist, J. Olsen, B.O. Roos, A.J. Sadlej, M.R.A. Blomberg, P.E.M. Siegbahn, V. Kellö, J. Noga, M. Urban, P.-O. Widmark, MOLCAS, Version 3, Department of Theortical Chemistry, Chemistry Center, University of Lund, PO Box. 124, S-221 00, Lund, Sweden, Lund. 1994.
36. Platt J.R. J. Chem. Phys. 17:1949;489.
37. Kendler S., Zilberg S., Haas Y. Chem. Phys. Letters. 242:1995;139.
38. Serrano-Andrés L., Fülscher M., Roos B.O., Merchán M. J. Phys. Chem. 100:1996;6484.
39. DeVoe H., Tinoco Jr I. J. Mol. Biol. 4:1962;500.