Ab initio calculations of the excited states of formamide

Journal of Physical Chemistry

Volumn 100, Issue 32, 1996, Pages 13487-13491

  Hirst, Jonathan D ^a   Hirst, David M ^a,b   Brooks III, Charles L ^a  

^a SCRIPPS RESEARCH INSTITUTE   (United States)

^b UNIVERSITY OF WARWICK   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000514179     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp960597y     Document Type: Article

References (42)

1. Yang, J. T.; Wu, C.-S. C.; Martinez, H. M. Methods Enzymol. 1986, 130, 208-269.
2. Tinoco, I. Adv. Chem. Phys. 1962, 4, 113-160.
3. Woody, R. W.; Tinoco, I. J. Chem. Phys. 1967, 46, 4927-4945.
4. Charney, E. The Molecular Basis of Optical Activity; John Wiley: New York, 1979.
5. Manning, M. C.; Woody, R. W. Biopolymers 1991, 31, 569-586.
6. Kurland, R. J.; Wilson, E. B. J. Chem. Phys. 1957, 27, 585-590.
7. Costain, C. C.; Dowling, J. M. J. Chem. Phys. 1960, 32, 158-165.
8. Kitano, M.; Kuchitso, K. Bull. Chem. Soc. Jpn. 1974, 47, 67-72.
9. Hunt, H. D.; Simpson, W. T. J. Am. Chem. Soc. 1953, 75, 4540-4543.
10. Peterson, D. L.; Simpson, W. T. J. Am. Chem. Soc. 1957, 79, 2375-2382.
11. Kaya, K.; Nagakura, S. Theor. Chim. Acta 1967, 7, 117-123.
12. Basch, H.; Robin, M. B.; Kuebler, N. A. J. Chem. Phys. 1968, 49, 5007-5018.
13. Basch, H.; Robin, M. B.; Kuebler, N. A. J. Chem. Phys. 1967, 47, 1201-1210.
14. Harding, L. B.; Goddard, W. A. J. Am. Chem. Soc. 1975, 97, 6300-6305.
15. Stenkamp, L. Z.; Davidson, E. R. Theor. Chim. Acta 1977, 44, 405-419.
16. Nitzsche, L. E.; Davidson, E. R. J. Chem. Phys. 1978, 68, 3103-3109.
17. Oliveros, E.; Riviere, M.; Teichteil, C.; Malrieu, P. Chem. Phys. Lett. 1978, 57, 220-223.
18. Sobolewski, A. L. J. Photochem. Photobiol. 1995, 89, 89.
19. Li, Y.; Garrell, R. L.; Houk, K. N. J. Am. Chem. Soc. 1991, 113, 5895-5896.
20. Foresman, J. B.; Head-Gordon, M.; Pople, J. A.; Frisch, M. J. J. Phys. Chem. 1992, 96, 135-149.
21. Price, S. L.; Andrews, J. S.; Murray, C. W.; Amos, R. D. J. Am. Chem. Soc. 1992, 114, 8268-8276.
22. MOLPRO is a package of ab initio programs written by H.-J. Werner, and P. J. Knowles, with contributions from J. Almlöf, R. Amos, M. J. P. Deegan, S. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A. J. Stone, and P. R. Taylor. The 1994 release was used.
23. Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1988, 89, 5803-5814.
24. Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1988, 145, 514-522.
25. Hirst, D. M. Mol. Phys. 1994, 82, 359-368.
26. Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1985, 82, 5053-5063.
27. Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1985, 115, 259-267.
28. Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618-622.
29. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T. A.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94 (Revision A.1); Gaussian Inc.: Pittsburgh, PA, 1995.
30. Roos, B. Int. J. Quantum Chem. Symp. 1980, 14, 175-189.
31. Roos, B. O. Adv. Chem. Phys. 1987, 69, 399-446.
32. Hehre, W. J.; Radom, L.; Schleyer, P. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; John Wiley & Sons: New York, 1986.
33. Woon, D. E.; Dunning, T. H. J. Chem. Phys. 1993, 98, 1358-1371.
34. Kendall, R. A.; Dunning, T. H.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796-6806.
35. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007-1023.
36. Dunning, T. H.; Hay, P. J. In Modern Theoretical Chemistry; Schaefer, H. F., Ed.; Plenum Press: New York, 1977; Vol. 3, pp 1-27.
37. Knowles, P. J.; Werner, H.-J. Theor. Chim. Acta 1992, 84, 95-103.
38. Merchán, M.; Roos, B. O. Theor. Chim. Acta 1995, 92, 227.
39. Roos, B. O.; Fülscher, M. P.; Malmqvist, P.-Å.; Merchán, M.; Serrano-Andrés, L. In Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy; Langhoff, S. R., Ed.; Kluwer Academic Publishers: Dordrecht, The Netherlands, 1995; pp 357-438.
40. Lindh, R.; Roos, B. O. Int. J. Quantum Chem. 1989, 35, 813-825.
41. Serrano-Andrés, L. Mechán, M.; Nebot-Gil, I.; Lindh, R.; Roos, B. O. J. Chem. Phys. 1993, 98, 3151-3162.
42. Nitzsche, L. E.; Davidson, E. R. J. Am. Chem. Soc. 1978, 100, 7201-7204.