Algorithms for exact counting of energy levels of spectroscopic transitions at different temperatures

Journal of Computational Chemistry

Volumn 18, Issue 10, 1997, Pages 1312-1319

  Berger, R ^a   Klessinger, M ^a  

^a UNIVERSITY OF MÜNSTER   (Germany)

Author keywords

Counting algorithm; Density of states; Fine structures; Hot bands; Transition energy levels

Indexed keywords

EID: 0042086757     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(19970730)18:10<1312::AID-JCC5>3.0.CO;2-Q     Document Type: Article

References (18)

1. R. A. Marcus, J. Chem. Phys., 20, 359 (1952).
2. M. Quack and J. Troe, Ber. Bunsenges. Phys. Chem., 78, 240 (1974).
3. M. Quack and J. Troe, Ber. Bunsenges. Phys. Chem., 79, 170 (1975).
4. P. Avouris, W. M. Gelbart, and M. A. El-Sayed, Chem. Rev. 77, 793 (1977).
5. B. S. Rabinovitch and J. H. Current, J. Chem. Phys., 35, 2250 (1961).
6. P. C. Haarhoff, Mol. Phys., 7, 101 (1963).
7. B. S. Rabinovitch and R. W. Diesen, J. Chem. Phys., 30, 735 (1959).
8. G. Z. Whitten and B. S. Rabinovitch, J. Chem. Phys., 38, 2466 (1963).
9. T. Beyer and D. F. Swinehart, Commun. Assoc. Comput. Mach., 16, 372 (1973).
10. S. E. Stein and B. S. Rabinovitch, J. Chem. Phys., 58, 2438 (1973).
11. M. Quack, Mol. Phys., 34, 477 (1977).
12. M. Quack, J. Chem. Phys., 82, 3277 (1985).
13. A. Sinha and J. L. Kinsey, J. Chem. Phys., 80, 2029 (1984).
14. M. J. H. Kemper, J. M. F. van Dijk, and H. M. Buck, Chem. Phys. Lett., 53, 121 (1978).
15. A discussion on the choice of the resolution can be found in Ref. 14.
16. R. Berger, Ph.D. thesis, WWU Münster (1997).
17. C. Fischer, Ph.D. thesis, WWU Münster (1997).
18. max start with k = N - 1, or else start with k = 2 N - 1.″