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Hoy, A. R., Mills, I. and Strey, G. (1972) Anharmonic force constant calculations. Molecular Physics, 24 (6). pp. 1265-1290. ISSN 1362-3028

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To link to this item DOI: 10.1080/00268977200102361

Abstract/Summary

The relationship of the anharmonic force constants in curvilinear internal coordinates to the observed vibration-rotation spectrum of a molecule is reviewed. A simplified method of setting up the required non-linear coordinate transformations is described: this makes use of an / tensor, which is a straightforward generalization of the / matrix used in the customary description of harmonic force constant calculations. General formulae for the / tensor elements, in terms of the familiar L matrix elements, are presented. The use of non-linear symmetry coordinates and redundancies are described. Sample calculations on the water and ammonia molecules are reported.

Item Type:	Article
Refereed:	Yes
Divisions:	Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:	7308
Publisher:	Taylor & Francis

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[1] (a) PLIVA, J., and CfHLA, Z., 1958, Colin Czech. chem. Commun., 23, 777; 1963, Ibid., 28, 1232. (b) PAPOUSEK, D., and PLIVA, J., 1964, Colln Czech. chem. Commun., 29, 1973. [2] PLIVA, J., SPIRKO, V., and PAPOUSEK, D., 1967, .7. molec. Spectrosc., 23, 331. [3] KUCHITSU, K., and BARTELL, L. S., 1962, J. chem. Phys., 36, 2460; Ibid., 36, 2470. [4] (a) KUCHITSU, K., and MORINO, Y., 1965, Bull. chem. Soc. Japan, 38, 805; Ibid., 38, 814. (b) KUCHITSU, K., and MORINO, Y., 1966, Spectrochim. Acta, 22, 33. (c) MORINO, Y., KUCHITSU, K., and YAMAMOTO, S., 1968, Spectrochim. Acta A, 24, 335. [5] PARISEAU, M. m., SuzuKI, l., and OVEREND, J., 1965, J. chem. Phys., 42, 2335. [6] (a) MACHIDA, K., 1966, J. chem. Phys., 44, 4186. (b) MACHIDA, K., and OVEREND, J., 1969,J. chem. Phys., 50, 4429. (c) GINN, S. G. W., RelCHMANN, S., and OVEREND, J., 1970, Spectrochim. Acta A, 26, 291. [7] WILSON, E. B., DEClUS, J. C., and CROSS, P., 1955, Molecular Vibrations (McGraw Hill). [8] WILSON, E. B., and HOWARD, J. B., 1936, J. chem. Phys., 4, 260. [9] NIELSEN, H. H., 1951, Rev. mgd. Phys., 23, 90; 1959, Handbuck der Pkysik, Vol. 38 (Springer Verlag). [10] AMAT, G., and HENRI, H., 1958, Cak. Pkys., 12, 273; 1960, Ibid., 14, 230. [11] MAES, S., and AMAT, G., 1965, Can. J. Phys., 43, 321. [12] OKA, T., and MORINO, Y., 1961, J. molec. Spectrosc., 6, 472. [13] OKA, T., 1967, J. chem. Phys., 47, 5410. [14] KIVELSON, D., and WILSON, E. B., 1952, J. chem. Phys., 20, 575. [15] WATSON, J. K. G., 1966, J. chem. Pkys., 45, 1360; 1967, Ibid., 46, 1935. [16] WATSON, J. K. G., 1968, Molec. Phys., 15, 479. [17] WATSON, J. K. G., 1970, Molec. Phys., 19, 465. [18] MILLS, I. M., 1972, Molecular Spectroscopy : Modern Research, edited by K. N. Rao and C. W. Mathews, (Academic Press, Inc.). [19] POLO, S. R., 1956, J. chem. Phys., 24, 1133. [20] WATSON, J. K. G., 1972, J. molec. Spectrosc., 41, 229: [21] OVEREND, J., and CRAWFORD, B. L., 1964, ft. molec. Npectrosc., 12, 307. [22] MILLS, I. M., 1968, Chem Phys. Lett., 2, 145. [23] HERZBERG, G., 1965, Infrared and Raman Spectra, Vol. 2, (Van Nostrand). [24] TSAUNE, A. Ya., STORCHAI, N. T., BELYAVSKAX'A, L. V., and MOROZOV, V. P., 1969, Optika Npektrosk., 26, 923, (English translation : Optics Npectrosc., 26, 502).

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