Contribution of electron correlation to the stability of dipole-bound anionic states
- Department of Chemistry, University of Utah, Salt Lake City, Utah 84112 (United States)
It has long been assumed that electron correlation effects are relatively unimportant for describing dipole-bound anionic states. It is shown here that this assumption is incorrect: high-level electronic structure calculations on the dipole-bound anion states of CH{sub 3}CN, C{sub 3}H{sub 2}, and C{sub 5}H{sub 2} reveal that for these species a large fraction of the electron binding energy derives from the dispersion-type interaction between the loosely bound electron and the neutral molecule. The predicted values of the electron affinities of the dipole bound states of CH{sub 3}CN and C{sub 3}H{sub 2}, 108 and 173 cm{sup {minus}1}, respectively, are in excellent agreement with the recent experimental results, 93 cm{sup {minus}1} and 171{plus_minus}50 cm{sup {minus}1}, respectively. The predicted value for C{sub 5}H{sub 2} is 614 cm{sup {minus}1}. {copyright} {ital 1996 The American Physical Society.}
- OSTI ID:
- 383127
- Journal Information:
- Physical Review A, Journal Name: Physical Review A Journal Issue: 3 Vol. 54; ISSN 1050-2947; ISSN PLRAAN
- Country of Publication:
- United States
- Language:
- English
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