Two-dimensional model of intramolecular hydrogen bond |
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Authors: | S Ia Ishenko M V Vener V M Mamaev |
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Institution: | (1) Department of Chemistry, Moscow State University, 117234 Moscow, USSR |
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Abstract: | One- and two-dimensional vibrational problems were solved to determine the states of H and D in the intramolecular hydrogen bond of malonic dialdehyde. Within the one-dimensional approach the model potential (barrier height 51 kJ/mol) satisfied with the IR and microwave spectroscopy data. For the two-dimensional problem an approach to evaluation of eigenvalues with high accuracy based on the Ritz method was developed. Within the two-dimensional approximation the barrier height was taken to be 57 kJ/mol. An introduction of the second dimension was found to give rise to the vibrational non-adiabatic effects. |
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Keywords: | Intramolecular hydrogen bond Numerical methods Eigenvalue problem Malonic dialdehyde |
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