Advertisement

Computational approaches to determining accurate band strengths

  • Stephen R. Langhoff
  • Charles W. BauschlicherJr.
Conference paper
Part of the Lecture Notes in Physics book series (LNP, volume 428)

Keywords

Active Space Line Strength Transition Moment Band System CASSCF Calculation 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. Ahlrichs R., 1979, Comput. Phys. Commun., 17, 31CrossRefGoogle Scholar
  2. Ahlrichs R., Scharf P., Ehrhardt C., 1985, J. Chem. Phys., 82, 890CrossRefGoogle Scholar
  3. Almlöf J., Taylor P. R., 1987, J. Chem. Phys., 86, 4070CrossRefGoogle Scholar
  4. Bartlett R. J., 1981, Annu. Rev. Phys. Chem., 32, 359CrossRefGoogle Scholar
  5. Bauschlicher C. W., Langhoff S. R., 1987, J. Chem. Phys., 87, 4665CrossRefGoogle Scholar
  6. Bauschlicher C. W., Langhoff S. R., 1991, Chem. Rev., 91, 701CrossRefGoogle Scholar
  7. Bauschlicher C. W., Langhoff S. R., Taylor, P. R., 1990a, Adv. Chem. Phys., 77, 103Google Scholar
  8. Bauschlicher C. W., Langhoff S. R., Komornicki A., 1990b, Theor. Chim. Acta., 77, 263CrossRefGoogle Scholar
  9. Blomberg M. R. A., Siegbahn P. E. M., 1983, J. Chem. Phys., 78, 5682CrossRefGoogle Scholar
  10. Brzozowski J., Erman P., Lyyra M., 1978, Phys. Scr., 17, 507Google Scholar
  11. Buenker R. J., Peyerimhoff S. D., 1974, Theor. Chim. Acta., 35, 33Google Scholar
  12. Chong D. P., Langhoff S. R., 1986, J. Chem. Phys., 84, 5606CrossRefGoogle Scholar
  13. Cohen M., Witteborn F. C., Carbon D. F., Augason G., Wooden D., Bregman J., Goorvitch D., 1992, Astron. J., 104, 2045CrossRefGoogle Scholar
  14. Crosley D. R., 1993, personal communicationGoogle Scholar
  15. Diedrich D. L., Anderson J. B., 1992, Science, 258, 786Google Scholar
  16. Dimpfi W. L., Kinsey J. L., 1979, J. Quant. Spectrosc. Radiat. Transfer, 21, 233CrossRefGoogle Scholar
  17. Gdanitz R. J., Ahlrichs R., 1988, Chem. Phys. Lett., 143, 413CrossRefGoogle Scholar
  18. German K. R., 1976, J. Chem. Phys., 62, 2584, 4065 and references thereinCrossRefGoogle Scholar
  19. German K. R., Bergeman T. H., Weinstock E. M., Zare R. N., 1970, J. Chem, Phys., 58, 4304Google Scholar
  20. Hammer P. D., Davis S. P., 1979, J. Mol. Spectrosc., 78, 337CrossRefGoogle Scholar
  21. Hammer P. D., Davis S. P., 1980, Ap. J., 237, L51CrossRefGoogle Scholar
  22. Hammer P. D., Davis S. P., Zook A. C., 1981, J. Chem. Phys., 74, 5320CrossRefGoogle Scholar
  23. Hay P. J., Wadt W. R., 1985, J. Chem. Phys., 82, 299CrossRefGoogle Scholar
  24. Hildenbrand D. L., Murad E., 1974, J. Chem. Phys., 61, 1232CrossRefGoogle Scholar
  25. Huber K. P., Herzberg G., 1979,Constants of Diatomic Molecules, (Van Nostrand Reinhold, New York)Google Scholar
  26. Johnson H. R., 1982, Astrophys. J., 260, 254CrossRefGoogle Scholar
  27. Jorgensen U.G., Jensen P., 1993, J. Mol. Spectrosc., 161, 219CrossRefGoogle Scholar
  28. Kellö V., Sadlej A. J., 1993, J, Chem. Phys., 98, 1345Google Scholar
  29. Knowles P. J., Handy N. C., 1984, Chem. Phys. Lett., 111, 315CrossRefGoogle Scholar
  30. Langhoff S. R., Bauschlicher C. W., 1990a, Astrophys. J., 349, 369CrossRefGoogle Scholar
  31. Langhoff S. R., Bauschlicher C. W., 1990b, J. Mol. Spectrosc., 141, 243CrossRefGoogle Scholar
  32. Laughoff S. R., Bauschlicher C. W., 1993, Chem. Phys. Lett., in pressGoogle Scholar
  33. Langhoff S. R., Bauschlicher C. W., Taylor P. R., 1987, J. Chem. Phys., 86, 6992CrossRefGoogle Scholar
  34. Langhoff S. R., Davidson E. R., 1974, Int. J. Quantum Chem., 8, 61CrossRefGoogle Scholar
  35. Littleton J. E., Davis S. P., 1985, Astrophys. J., 296, 152CrossRefGoogle Scholar
  36. Littleton J. E., Davis S. P., Song M., 1993, Astrophys. J., 404, 412CrossRefGoogle Scholar
  37. McDermid I. S., Laudenslager J. B., 1982, J. Chem. Phys., 76, 1824CrossRefGoogle Scholar
  38. Parr F. G., Yang W., Density-Functional Theory of Atoms and Molecules, (Oxford University Press, New York, 1989)Google Scholar
  39. Phillips J. G., Davis S. P., Galehouse D. C., 1979, Astrono. J., 234, 401CrossRefGoogle Scholar
  40. Raghavachari K., Trucks G. W., Pople J. A., Head-Gordon M., 1989, Chem. Phys. Lett., 157, 479CrossRefGoogle Scholar
  41. Raymonda J. W., Muenter J. S., Klemperer W. A., 1970, J. Chem. Phys., 52, 3458CrossRefGoogle Scholar
  42. Ridgway S. T., Carbon D. F., Hall D. N. B., Jewell J., 1984, Astrophys. J. Suppl., 54, 177CrossRefGoogle Scholar
  43. Rinsland C. R., Wing R. F. 1982, Astrophys. J., 262, 201CrossRefGoogle Scholar
  44. Roos B. O., 1987, Adv. Chem. Phys., 69, 399Google Scholar
  45. Saunders V. R., van Lenthe J. H., 1983, Mol. Phys., 48, 923Google Scholar
  46. Shavitt I., in Methods of Electronic Structure Theory (Ed. H. F. Schaefer), p. 189, (Plenum, New York, 1977)Google Scholar
  47. Siegbahn P. E. M., 1984, Chem. Phys. Lett., 109, 417CrossRefGoogle Scholar
  48. Simard B., Mitchell S. A., Humphries M. R., Hackett P. A., 1988 J. Mol. Spectrosc., 129, 186Google Scholar
  49. Tipping R. H., Chackerian Jr. C., 1981, J. Mol. Spectrosc., 88, 352CrossRefGoogle Scholar
  50. Werner H.-J., Knowles P. J., 1988, J. Chem. Phys., 89, 5803CrossRefGoogle Scholar
  51. Woon D. E., Dunning T. H., 1993, J. Chem. Phys., 98, 1358CrossRefGoogle Scholar

Copyright information

© Springer-Verlag 1994

Authors and Affiliations

  • Stephen R. Langhoff
    • 1
  • Charles W. BauschlicherJr.
    • 1
  1. 1.NASA Ames Research CenterMoffett FieldUSA

Personalised recommendations