Predicting PH vibrations of gas phase molecules and surface‐adsorbed species using bond length‐frequency correlations

Ujjal Das; Krishnan Raghavachari

doi:10.1002/jcc.21187

journal article Dec 29, 2008

Predicting PH vibrations of gas phase molecules and surface‐adsorbed species using bond length‐frequency correlations

Ujjal Das Krishnan Raghavachari

Journal of Computational Chemistry Vol. 30 No. 12 pp. 1872-1881 · Wiley

View at Publisher Save 10.1002/jcc.21187

Abstract

AbstractThe high frequency XH (e.g., X = C, Si) stretching modes in small molecules are only slightly perturbed by other vibrational modes present in the system. The isolated frequencies, in these cases, exhibit a linear relationship with the corresponding bond lengths. Here, we study such a bond length‐frequency correlation in the case of PH stretching vibrations for molecules in the gas phase as well as for surface‐adsorbed species. Although a high degree of linear correlation is found, there is a small dependence on the local coordination around P, leading to significant deviations in some cases. By a careful analysis, we show that such correlations can be used to predict new surface frequencies without computing the Hessian matrix explicitly. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2009

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Details

Published: Dec 29, 2008
Vol/Issue: 30(12)
Pages: 1872-1881
License: View

Authors

U

Ujjal Das

K

Krishnan Raghavachari

Cite This Article

Ujjal Das, Krishnan Raghavachari (2008). Predicting PH vibrations of gas phase molecules and surface‐adsorbed species using bond length‐frequency correlations. Journal of Computational Chemistry, 30(12), 1872-1881. https://doi.org/10.1002/jcc.21187

Predicting PH vibrations of gas phase molecules and surface‐adsorbed species using bond length‐frequency correlations

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