Artículos de revistas
EXCITED-STATES OF URACIL AND RELATED MOLECULES STUDIED WITH HAM/3
Registro en:
Journal Of Molecular Structure-theochem. Elsevier Science Bv, v. 102, n. 289, n. 303, 1993.
0166-1280
WOS:A1993LR05300032
Autor
TAKAHATA, Y
Institución
Resumen
The semiempirical HAM/3 method was used to determine the excitation energies of uracil and related molecules. The excitation energies, calculated as the difference between two orbital energies, were compared with those calculated using the configuration interaction (CI) method. The two methods provided similar results, with a few exceptions. Observed UV spectra of the molecules can be assigned fairly satisfactorily using the HAM/3 results. 102 289 303