Theoretical calculation about the valence and rydberg excited states of hydrogen cyanide

Journal of Computational Chemistry

Volumn 33, Issue 5, 2012, Pages 484-489

  Li, Bu Tong ^a   Li, Lu Lin ^a   Wu, Hai Shun ^a  

^a SHANXI NORMAL UNIVERSITY   (China)

Author keywords

excited states; HCN; Rydberg states

Indexed keywords

ACTIVE SPACES; ADIABATIC ENERGIES; BASIS SETS; COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELDS; EXPERIMENTAL DATA; HCN; HYDROGEN CYANIDE; NATURAL ORBITALS; RYDBERG; RYDBERG ORBITALS; SECOND ORDER PERTURBATION; THEORETICAL CALCULATIONS; VERTICAL EXCITATION ENERGY; VERTICAL TRANSITIONS;

CYANIDES; HYDROGEN; PERTURBATION TECHNIQUES; RYDBERG STATES;

EXCITED STATES;

EID: 84856231447     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21991     Document Type: Article

References (34)

1. Y. J. Cho, P. R. Winter, H. H. Harris, E. D. Fleischmann, J. E. Adams, J Phys Chem 1990, 94, 1847.
2. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, J. J. P. Stewart, J Am Chem Soc 1985, 107, 3902.
3. R. Hanel, B. Conrath, F. M. Flasar, V. Kunde, W. Maguire, J. Pearl, J. Pirraglia, R. Samuelson, L. Herath, M. Allison, D. Cruikshank, D. Gautier, P. Gierasch, L. Horn, R. Koppany, C. Ponnamperuma, Science 1981, 212, 192.
4. T. Ridgway, D. F. Carbon, D. N. B. Hall, Astrophys J 1978, 225, 138.
5. W. H. Huebner, L. E. Snyder, D. Buhl, Icarus 1974, 23, 580.
6. L. E. Snyder, D. Buhl, Astrophys J 1971, 163, L47.
7. B. L. Ulich, E. K. Conking, Nature (London) 1974, 248, 121.
8. P. M. Solomon, K. B. Jeffers, A. A. Penzias, R. W. Wilson, Astrophys J 1971, 168, L107.
9. G. Herzberg, K. K. Innes, Can J Phys 1957, 35, 842.
10. G. M. Schwenzer, OS. V. Nell, H. F. Schaefer, III, C. P. Baskin, C. F. Bender, J Chem Phys 1974, 60, 2787.
11. G. M. Schwenzer, C. F. Bender, H. F. Schaefer, III, Chem Phys Lett 1975, 36, 179.
12. M. Peric, S. D. Peyerimhoff, R. J. Buenker, Can J Chem 1977, 55, 3664.
13. M. Peric, R. J. Buenker, S. D. Peyerimhoff, Mol Phys 1988, 64, 843.
14. G. Herzberg, Electronic Spectra and Electronic Structure of Polyatomic Molecules; Van Nostrand Reinhold: New York, 1966.
15. N. L. G. Krishnamachari, R. Venkatsubramanian, Spectrosc Lett 1984, 17, 401.
16. N. L. G. Krishnamachari, R. Venkatsubramanian, Spectrosc Lett 1986, 19, 55.
17. M. K. Nayak, R. K. Chaudhuri, S. N. L. G. Krishnamachari, J Chem Phys 2005, 122, 184323.
18. L. J. Stief, S. Glicker, E. P. Gentieu, J. E. Mentall, Astrophys J 1972, 171, 21.
19. J. A. Nuth, S. Glicker, J Quant Spectrosc Radiat Transfer 1982, 28, 223.
20. L. Åsbrink, C. Fridh, E. Lindholm, Chem Phys 1978, 27, 159.
21. T. Nagata, T. Kondow, Y. Ozaki, K. Kuchitsu, Chem Phys 1981, 57, 45.
22. W.-C. Tam, C. E. Brion, J Electron Spectros Relat Phenom 1974, 3, 281.
23. B. O. Roos, In Advance in Chemical Physica: Ab Initio Methods in Quantum Chemistry II; John Wiley & Sons Ltd.: Chichester, England, 1987.
24. K. Pierloot, B. Dumez, P.-O. Widmark, B. O. Roos, Theor Chim Acta 1995, 90, 87.
25. K. Andersson, B. O. Roos, In Advanced Series in Physical Chemistry, Vol. 2, R. Yarkony, Ed.; Word Scientific Publishing Co. Pte. Ltd.: Singapore, 1995; Part I, p. 55.
26. K. Andersson, P.-A. Malmqvist, B. O. Roos, J Chem Phys 1992, 96, 1218.
27. K. Kaufmann, W. Baumeister, M. Jungen, J Phys B: At Mol Opt Phys 1989, 22, 2223.
28. B. O. Roos, L. Serrano-Andrés, M. Merchan, Pure Appl Chem 1993, 65, 1693.
29. E. B. Wilson, J. C. Decius, P. C. Cross, Molecular Vibrations: The Theory of Infrared and Raman Vibrational Spectra; McGraw-Hill: New York, 1955.
30. K. Anderrson, A. Bernhardsson, M. R. A. Blomberg, P. Boussard, D. L. Cooper, T. Fleig, M. P. Fûlscher, G. Karlstöm, R. Lindh, P.-A. Malmqvist, P. Neogrády, J. Olsen, B. O. Roos, A. J. Sadlej, B. Schimmelpfennig, M. Schûtz, L. Seijo, L. Serrano-Andrés, P. E. M. Siegbahn, J. StÃlring, T. Thorsteinsson, V. Veryazov, U. Wahlgren, P.-O. Widmark, MOLCAS Version 7.2. Department of Theoretical Chemistry, Chemical Center, University of Lund: Lund, Sweden, 2007.
31. A. D. Walsh, J Chem Soc 1953, 2288.
32. T. Shimanouchi, Tables of Molecular Vibrational Frequencies Consolidated, Vol. I, National Bureau of Standards, Washington, DC, 1972.
33. C. S. Page, M. Olivucci, J Comp Chem 2003, 3, 298.
34. M. Włoch, M. S. Musiał, A. Kucharski, Comput Methods Sci Techol 2003, 9 163.