Electron attachment to uracil. Theoretical ab initio study

Journal Article · Thu Oct 21 00:00:00 EDT 1993 · Journal of Physical Chemistry; (United States)

DOI:https://doi.org/10.1021/j100144a037· OSTI ID:5651147

Oyler, N A; Adamowicz, L ^[1]

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1. Univ. of Arizona, Tucson, AZ (United States)

Ab initio calculations indicate that the uracil molecule can bind an electron and form a stable dipole-bound anion. The adiabatic electron affinity of this process is estimated to be only 0.003 15 hartree (0.086 eV). This study shows that the crucial factor which allows one to determine the electron efficiency of a polar molecule such as uracil in an ab initio calculation is a proper selection of the basis set. Without very diffused orbitals located on the positive side of the molecular dipole, the stable electronic states of the anion can be completely missed. 8 refs., 1 fig., 1 tab.

• DOE Contract Number: FG03-93ER61605
• OSTI ID: 5651147
• Journal Information: Journal of Physical Chemistry; (United States), Journal Name: Journal of Physical Chemistry; (United States) Vol. 97:42; ISSN JPCHAX; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
664100 -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
99 GENERAL AND MISCELLANEOUS
990200 -- Mathematics & Computers
ADIABATIC PROCESSES
ANIONS
AZINES
CHARGED PARTICLES
COMPUTERIZED SIMULATION
ELECTRON ATTACHMENT
ELECTRONIC STRUCTURE
HETEROCYCLIC COMPOUNDS
HYDROXY COMPOUNDS
IONS
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
PYRIMIDINES
SIMULATION
URACILS