Repozytorium
Wyszukaj
Kolekcje
Inne
Electron affinity of the monobromomethyl radical and vibrational spectrum of its anion: a combined coupled-cluster and density functional study.
Autorzy
Rok wydania
2001
Czasopismo
Numer woluminu
345
Strony
497-504
DOI
10.1016/S0009-2614(01)00908-3
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Adiabatic electron affinity (EA) of the CH2Br radical and vibrational frequencies and inversion barrier of the corresponding anion CH2Br- have been calculated using ab initio coupled cluster and hybrid density functional methods with large basis sets up to the augmented correlation-consistent polarized quadruple-zeta (aug-cc-pVQZ) level. The effect of systematic basis set expansion on the calculated EA of CH2Br and inversion barrier of CH2Br- has been investigated with the two theoretical approaches. Electron localization function (ELF) topological analysis of the CH2Br/CH2Br- system is performed to enlighten the process of electron attachment to CH2Br to form CH2Br-.
Adres publiczny
http://dx.doi.org/10.1016/S0009-2614(01)00908-3
Strona internetowa wydawcy
Podobne publikacje
Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: The case of phenyl radical
Barone Vincenzo, Biczysko Małgorzata, Bloino Julien, Egidi Franco, Puzzarini Cristina
The joint use of catastrophe theory and electron localization function to characterize molecular mechanisms. A density functional study of the Diels-Alder reaction between ethylene and 1,3-butadiene.
Berski Sławomir, Andrés Juan, Silvi Bernard, Domingo Luis R.