Filters
Results 1 - 1 of 1
Results 1 - 1 of 1.
Search took: 0.016 seconds
AbstractAbstract
[en] In a recent letter detailing the observation of vibrational structure in vibrationally inelastic electron-CO2 scattering cross sections (Allan M 2002 J. Phys. B: At. Mol. Opt. Phys. 35 L387), it was concluded that the potential energy surface of CO2- has to look considerably different from the picture anticipated so far. The experimental data suggest that either the adiabatic electron affinity of CO2 is markedly lower than the best theoretical values, or the potential energy surface of CO2- in the vicinity of the surface of the neutral shows a qualitatively different behaviour from what had been predicted. Here we present a theoretical study of the CO2- ground state potential energy surface in the region where the anion is electronically stable, using extended basis sets and highly correlated levels of theory. Our findings support the latter conjecture: starting from the minimum energy structure of bent CO2-, the surface of the anion is found to exhibit a barrier and then drops to values below that of the minimal energy structure, before crossing the surface of neutral CO2. This qualitative behaviour is only revealed when at least three sets of diffuse functions are added to the one-particle basis set, indicating a change in character of the anionic state. The theoretical results suggest a new way of thinking about electron detachment from metastable CO2-, and have profound implications for the calculation of potential energy surfaces of polar anions. (letter to the editor)
Primary Subject
Source
S0953-4075(03)57266-2; Available online at http://stacks.iop.org/0953-4075/36/L127/b307l2.pdf or at the Web site for the Journal of Physics. B, Atomic, Molecular and Optical Physics (ISSN 1361-6455) http://www.iop.org/; Country of input: International Atomic Energy Agency (IAEA)
Record Type
Journal Article
Journal
Journal of Physics. B, Atomic, Molecular and Optical Physics; ISSN 0953-4075;
; CODEN JPAPEH; v. 36(7); p. L127-L133

Country of publication
Reference NumberReference Number
INIS VolumeINIS Volume
INIS IssueINIS Issue