Multireference configuration interaction calculations of electronic states of N-methylformamide, acetamide, and N-methylacetamide

Journal of Physical Chemistry A

Volumn 101, Issue 26, 1997, Pages 4821-4827

  Hirst, Jonathan D ^a   Hirst, David M ^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

CALCULATIONS; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; MOLECULES; NITROGEN COMPOUNDS;

AMIDES; EXCITED STATES; VALENCE;

CARBOXYLIC ACIDS;

EID: 0031164346     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp970675x     Document Type: Article

References (47)

1. Guo, H.; Karplus, M. J. Phys. Chem. 1992, 96, 7273-7287.
2. Dixon, D. A.; Dobbs, K. D.; Valentini, J. J. J. Phys. Chem. 1994, 98, 13435-13439.
3. Wang, Y.; Purrello, R.; Georgiou, S.; Spiro, T. G. J. Am. Chem. Soc. 1991, 113, 6368-6377.
4. Polavarapu, P. L.; Deng, Z.; Ewig, C. S. J. Phys. Chem. 1994, 98, 9919-9930.
5. Chen, X. G.; Schweitzer-Stenner, R.; Komm, S.; Mirkin, N. G.; Asher, S. A. J. Am. Chem. Soc. 1994, 116, 11141-11142.
6. Song, S.; Asher, S. A.; Krimm, S.; Shaw, K. D. J. Am. Chem. Soc. 1991, 113, 1155-1163.
7. Krimm, S.; Song, S.; Asher, S. A. J. Am. Chem. Soc. 1989, 111, 4290-4294.
8. Jorgensen, W. L.; Gao, J. J. Am. Chem. Soc. 1988, 110, 4212-4216.
9. Yu, H.-A.; Pettitt, B. M.; Karplus, M. J. Am. Chem. Soc. 1991, 113, 2425-2434.
10. Manning, M. C.; Woody, R. W. Biopolymers 1991, 31, 569-586.
11. Katz, J. L.; Post, B. Acta Crystallogr. 1960, 13, 624-628.
12. Kitano, M.; Fukuyama, T.; Kuchitsu, K. Bull. Chem. Soc. Jpn. 1973, 46, 384-387.
13. Kaya, K.; Nagakura, S. Theoret. Chim. Acta 1967, 7, 117-123.
14. Nielsen, E. B.; Schellman, J. A. J. Phys. Chem. 1967, 71, 2297-2304.
15. Nitzsche, L. E.; Davidson, E. R. J. Am. Chem. Soc. 1978, 100, 7201-7204.
16. Kitano, M.; Kuchitsu, K. Bull. Chem. Soc. Jpn. 1974, 47, 631-634.
17. Kitano, M.; Kuchitsu, K. Bull. Chem. Soc. Jpn. 1973, 46, 3048-3051.
18. Clark, L. B. J. Am. Chem. Soc. 1995, 117, 7974-7986.
19. Hirst, J. D.; Hirst, D. M.; Brooks, C. L. J. Phys. Chem. 1996, 100, 13487-13491.
20. 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.
21. Lindh, R.; Roos, B. O. Int. J. Quant. Chem. 1989, 35, 813-825.
22. Peyerimhoff, S. D.; Buenker, R. J. Theoret. Chim. Acta 1972, 27, 243-264.
23. Serrano-Andrés, L.; Merchán, M.; Nebot-Gil, I.; Lindh, R.; Roos, B. O. J. Chem. Phys. 1993, 98, 3151-3162.
24. Hachey, M. R. J.; Bruna, P. J.; Grein, F. J. Phys. Chem. 1995, 99, 8050-8057.
25. Merchán, M.; Roos, B. O. Theoret. Chim. Acta 1995, 92, 227-239.
26. Merchán, M.; Roos, B. O.; McDiarmid, R.; Xing, X. J. Chem. Phys. 1996, 104, 1791-1804.
27. Serrano-Andrés, L.; Merchán, M.; Nebot-Gil, I.; Roos, B. O.; Fülscher, M. J. Am. Chem. Soc. 1993, 115, 6184-6197.
28. Fülscher, M. P.; Andersson, K.; Roos, B. O. J. Phys. Chem. 1992, 96, 9204-9212.
29. Fülscher, M. P.; Roos, B. O. Theoret. Chim. Acta 1994, 87, 403-413.
30. Chen, X. G.; Asher, S. A.; Schweitzer-Stenner, R.; Mirkin, N. G.; Krimm, S. J. Am. Chem. Soc. 1995, 117, 2884-2895.
31. Li, Y.; Garrell, R. L.; Houk, K. N. J. Am. Chem. Soc. 1991, 113, 5895-5896.
32. MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, 1994, 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.
33. Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1988, 89, 5803-5814.
34. Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1988, 145, 514-522.
35. Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1985, 115, 259-267.
36. Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1985, 82, 5053-5063.
37. Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618-622.
38. Serrano-Andrés, L.; Fülscher, M. P. J. Am. Chem. Soc. 1996, 118, 12190-12199.
39. 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), 1995, Gaussian Inc., Pittsburgh, PA.
40. Hehre, W. J.; Radom, L.; Schleyer, P. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; John Wiley & Sons: New York, 1986.
41. Dunning, T. H.; Hay, P. J. In Modem Theoretical Chemistry; Schaefer, H. F., Ed.; Plenum Press: New York, 1977; Vol. 3, pp 1-27.
42. Knowles, P. J.; Werner, H.-J. Theoret. Chim. Acta 1992, 84, 95-103.
43. Bayley, P. M.; Nielsen, E. B.; Schellman, J. A. J. Phys. Chem. 1969, 73, 228-243.
44. Tinoco, I. Adv. Chem. Phys. 1962, 4, 113-160.
45. Woody, R. W.; Tinoco, I. J. Chem. Phys. 1967, 46, 4927-4945.
46. Woody, R. W. J. Chem. Phys. 1968, 49, 4797-4806.
47. Serrano-Andrés, L.; Fülscher, M. P. J. Am. Chem. Soc. 1996, 118, 12200-12206.