Hostname: page-component-7479d7b7d-q6k6v Total loading time: 0 Render date: 2024-07-13T22:25:07.907Z Has data issue: false hasContentIssue false
  • English
  • Français

Computational Approaches to Determining Accurate Band Strengths

Published online by Cambridge University Press:  12 April 2016

Stephen R. Langhoff  and
Charles W. Bauschlicher Jr.
Stephen R. Langhoff
Affiliation:
NASA Ames Research Center, Moffett Field, CA 94035, USA
Charles W. Bauschlicher Jr.
Affiliation:
NASA Ames Research Center, Moffett Field, CA 94035, USA

Extract

Core share and HTML view are not available for this content. However, as you have access to this content, a full PDF is available via the ‘Save PDF’ action button.

With the advent of high-speed computing and improved algorithms, computational chemistry techniques have become competitive with the best experimental techniques for determining line strengths for rovibrational and electronic transitions in molecular systems (Bauschlicher k Langhoff 1991). This is particularly the case at high temperatures where the molecules are highly rotationally excited. While it is difficult to measure line strengths at stellar temperatures, the theoretical values can be very reliable if a globally accurate transition moment function (TMF) is used in conjunction with high-quality experimental or theoretical potentials.

Type
Research Article
Information
International Astronomical Union Colloquium , Volume 146: Molecules in the Stellar Environment , 1994 , pp. 310 - 325
Copyright
Copyright © Springer-Verlag 1994

References

Ahlrichs, R., 1979, Comput. Phys. Commun., 17, 31 Google Scholar
Ahlrichs, R., Scharf, P., Ehrhardt, C., 1985, J. Chem. Phys., 82, 890 Google Scholar
Almlöf, J., Taylor, P. R., 1987, J. Chem. Phys., 86, 4070 Google Scholar
Bartlett, R. J., 1981, Annu. Rev. Phys. Chem., 32, 359 Google Scholar
Bauschlicher, C. W., Langhoff, S. R., 1987, J. Chem. Phys., 87, 4665 Google Scholar
Bauschlicher, C. W., Langhoff, S. R., 1991, Chem. Rev., 91, 701 Google Scholar
Bauschlicher, C. W., Langhoff, S. R., Taylor, P. R., 1990a, Adv. Chem. Phys., 77, 103 Google Scholar
Bauschlicher, C. W., Langhoff, S. R., Komornicki, A., 1990b, Theor. Chim. Acta., 77, 263 Google Scholar
Blomberg, M. R. A., Siegbahn, P. E. M., 1983, J. Chem. Phys., 78, 5682 Google Scholar
Brzozowski, J., Erman, P., Lyyra, M., 1978, Phys. Ser., 17, 507 Google Scholar
Buenker, R. J., Peyerimhoff, S. D., 1974, Theor. Chim. Acta., 35, 33 Google Scholar
Chong, D. P., Langhoff, S. R., 1986, J. Chem. Phys., 84, 5606 Google Scholar
Cohen, M., Witteborn, F. C., Carbon, D. F., Augason, G., Wooden, D., Bregman, J., Goorvitch, D., 1992, Astron. J., 104, 2045 Google Scholar
Crosley, D. R., 1993, personal communicationGoogle Scholar
Diedrich, D. L., Anderson, J. B., 1992, Science, 258, 786 Google Scholar
Dimpfl, W. L., Kinsey, J. L., 1979, J. Quant. Spectrosc. Radiât. Transfer, 21, 233 Google Scholar
Gdanitz, R. J., Ahlrichs, R., 1988, Chem. Phys. Lett., 143, 413 Google Scholar
German, K. R., 1976, J. Chem. Phys., 62, 2584, 4065 and references thereinGoogle Scholar
German, K. R., Bergeman, T. H., Weinstock, E. M., Zare, R. N., 1970, J. Chem. Phys., 58, 4304 Google Scholar
Hammer, P. D., Davis, S. P., 1979, J. Mol. Spectrosc., 78, 337 Google Scholar
Hammer, P. D., Davis, S. P., 1980, Ap. J., 237, L51 Google Scholar
Hammer, P. D., Davis, S. P., Zook, A. C., 1981, J. Chem. Phys., 74, 5320 Google Scholar
Hay, P. J., Wadt, W. R., 1985, J. Chem. Phys., 82, 299 Google Scholar
Hildenbrand, D. L., Murad, E., 1974, J. Chem. Phys., 61, 1232 Google Scholar
Huber, K. P., Herzberg, G., 1979, Constants of Diatomic Molecules, (Van Nostrand Rein-hold, New York)CrossRefGoogle Scholar
Johnson, H. R., 1982, Astrophys. J., 260, 254 Google Scholar
Jørgensen, U.G., Jensen, P., 1993, J. Mol. Spectrosc, 161, 219 Google Scholar
Kellö, V., Sadlej, A. J., 1993, J. Chem. Phys., 98, 1345 Google Scholar
Knowles, P. J., Handy, N. C., 1984, Chem. Phys. Lett., III, 315 Google Scholar
Langhoff, S. R., Bauschlicher, C. W., 1990a, Astrophys. J., 349, 369 Google Scholar
Langhoff, S. R., Bauschlicher, C. W., 1990b, J. Mol. Spectrosc., 141, 243 Google Scholar
Langhoff, S. R., Bauschlicher, C. W., 1993, Chem. Phys. Lett., in pressGoogle Scholar
Langhoff, S. R., Bauschlicher, C. W., Taylor, P. R., 1987, J. Chem. Phys., 86, 6992 Google Scholar
Langhoff, S. R., Davidson, E. R., 1974, Int. J. Quantum Chem., 8, 61 Google Scholar
Littleton, J. E., Davis, S. P., 1985, Astrophys. J., 296, 152 Google Scholar
Littleton, J. E., Davis, S. P., Song, M., 1993, Astrophys. J., 404, 412 Google Scholar
McDermid, I. S., Laudenslager, J. B., 1982, J. Chem. Phys., 76, 1824 Google Scholar
Parr, F. G., Yang, W., Density-Functional Theory of Atoms and Molecules, (Oxford University Press, New York, 1989)Google Scholar
Phillips, J. G., Davis, S. P., Galehouse, D. C., 1979, Astrono. J., 234, 401 Google Scholar
Raghavachari, K., Trucks, G. W., Pople, J. A., Head-Gordon, M., 1989, Chem. Phys. Lett., 157, 479 Google Scholar
Raymonda, J. W., Muenter, J. S., Klemperer, W. A., 1970, J. Chem. Phys., 52, 3458 Google Scholar
Ridgway, S. T., Carbon, D. F., Hall, D. N. B., Jewell, J., 1984, Astrophys. J. Suppl, 54, 177 Google Scholar
Rinsland, C. R., Wing, R. F., 1982, Astrophys. J., 262, 201 Google Scholar
Roos, B. O., 1987, Adv. Chem. Phys., 69, 399 Google Scholar
Saunders, V. R., van Lenthe, J. H., 1983, Mol. Phys., 48, 923 Google Scholar
Shavitt, I., in Methods of Electronic Structure Theory (Ed. H. F. Schaefer), p. 189, (Plenum, New York, 1977)Google Scholar
Siegbahn, P. E. M., 1984, Chem. Phys. Lett., 109, 417 Google Scholar
Simard, B., Mitchell, S. A., Humphries, M. R., Hackett, P. A., 1988, J. Mol. Spectrosc, 129, 186 Google Scholar
Tipping, R. H., Chackerian, Jr. C., 1981, J. Mol. Spectrosc, 88, 352 Google Scholar
Weiner, H.-J., Knowles, P. J., 1988, J. Chem. Phys., 89, 5803 Google Scholar
Woon, D. E., Dunning, T. H., 1993, J. Chem. Phys., 98, 1358 Google Scholar