Low-lying singlet excited states of isocyanogen

International Journal of Quantum Chemistry

Volumn 108, Issue 6, 2007, Pages 1137-1140

  Ringer, Ashley L ^a   Sherrill, C David ^a   King, Rollin A ^b   Crawford, T Daniel ^c  

^a School of Chemistry and Biochemistry   (United States)

^b BETHEL UNIVERSITY   (United States)

^c VIRGINIA POLYTECHNIC INSTITUTE AND STATE UNIVERSITY   (United States)

Author keywords

Coupled cluster theory; Equation of motion techniques; Excited states; Molecular spectroscopy

Indexed keywords

COUPLED-CLUSTER THEORY; EQUATION-OF-MOTION TECHNIQUES; PHOTOFRAGMENTS;

CLUSTER ANALYSIS; EQUATIONS OF MOTION; FLUORESCENCE SPECTROSCOPY; MOLECULAR SPECTROSCOPY; VIBRATIONAL SPECTRA;

EXCITED STATES;

EID: 40749155427     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21586     Document Type: Article

References (20)

1. Kunde, V. G.; Aikin, A. C.; Hanel, R. A.; Jennings, D. E.; Maguire, W. C. Nature 1981, 292, 686.
2. Gay-Lussac, L. J. Ann Chim 1815, 95, 4521.
3. van der Does, T.; Bickelhaupt, F. Angew Chem Int Ed Engl 1988, 27, 936.
4. Stroh, F.; Winnewisser, M. Chem Phys Lett 1989, 155, 21.
5. Chaudhuri, R. K.; Krishnamachari, S. L. N. G.; Freed, K. F. J Mol Struc (Theochem) 2006, 768, 119.
6. Sherrill, C. D.; Schaefer, H. F. J Chem Phys 1994, 100, 8920.
7. Lynch, W. B.; Steeves, A. H.; Curley, J. J.; Field, R. W. J Chem Phys 2007, 126, 244307.
8. Kendall, R. A.; Dunning, T. H.; Harrison, R. J. J Chem Phys 1992, 96, 6796.
9. Purvis, G. D.; Bartlett, R. J. J Chem Phys 1982, 76, 1910.
10. Bartlett, R. J.; Musial, M. Rev Mod Phys 2007, 79, 291.
11. Crawford, T. D.; Schaefer, H. F. In Reviews in Computational Chemistry; Lipkowitz, K. B.; Boyd, D. B., Eds.; VCH Publishers: New York, 2000; Vol. 14, pp 33-136.
12. Gauss, J. In Encyclopedia of Computational Chemistry; Schleyer, P.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollman, P. A.; Schaefer H. F., III; Schreiner, P. R., Eds.; John Wiley and Sons: Chichester, 1998; pp 615-636.
13. Bartlett, R. J. In Advanced Series in Physical Chemistry Vol. 2, Modern Electronic Structure Theory; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995; Chapter 16, pp 1047-1131.
14. Lee, T. J.; Scuseria, G. E. In Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy; Langhoff, S. R., Ed.; Kluwer Academic Publishers: Dordrecht, 1995; pp 47-108.
15. Stanton, J. F.; Bartlett, R. J. J Chem Phys 1993, 98, 7029.
16. Koch, H.; Jargensen, P. J Chem Phys 1990, 93, 3333.
17. Halkier, A.; Helgaker, T.; Jørgensen, P.; Klopper, W.; Koch, H.; Olsen, J.; Wilson, A. K. Chem Phys Lett 1998, 286, 243.
18. Koch, H.; Christiansen, O.; Jørgensen, P.; de Merás, A. M. S.; Helgaker, T. J Chem Phys 1997, 106, 1808.
19. Christiansen, O.; Koch, H.; Jørgensen, P. J Chem Phys 1995, 103, 7429.
20. Crawford, T. D.; Sherrill, C. D.; Valeev, E. F.; Fermann, J. T.; King, R. A.; Leininger, M. L.; Brown, S. T.; Janssen, C. L.; Seidl, E. T.; Kenny, J. P.; Allen, W. D. J Comput Chem 2007, 28, 1610.