ISSN:
1432-2234
Keywords:
Intramolecular hydrogen bond
;
Numerical methods
;
Eigenvalue problem
;
Malonic dialdehyde
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00529056
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