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- Title
Predicting PH vibrations of gas phase molecules and surface-adsorbed species using bond length-frequency correlations.
- Authors
DAS, UJJAL; RAGHAVACHARI, KRISHNAN
- Abstract
The 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
- Subjects
RANDOM vibration; VIBRATION (Mechanics); COAL gas; MOLECULES; AVOGADRO'S law
- Publication
Journal of Computational Chemistry, 2009, Vol 30, Issue 12, p1872
- ISSN
0192-8651
- Publication type
Article
- DOI
10.1002/jcc.21187