Structural parameters of the ground states of the quasi‐stable diatomic anions CO−, BF−, and BCl− as obtained by conventional Ab Initio methods |
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| Authors: | Ilias Magoulas Aristotle Papakondylis Aristides Mavridis |
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| Affiliation: | Department of Chemistry, Laboratory of Physical Chemistry, National and Kapodistrian University of Athens, Panepistimiopolis, Athens, Greece |
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| Abstract: | The experimental electron affinity (EA) of CO(X1Σ+) is ?1.5 eV, signifying the metastability of the CO?(X2Π) anion. The electronic structure and bonding of CO?, BF?, and BCl? vis‐à‐vis their neutral counterparts have been studied by conventional coupled‐cluster (CCSD(T)) and multireference (MRCI) methods. Our results are in agreement with experiment for the CO/CO? system, indicating as well the metastable nature of the BF?(X2Π) and BCl?(X2Π) anions, their MRCI EAs being ?0.8 ± 0.1 and ?0.3 ± 0.1 eV, respectively. Our work clearly shows the usefulness of stationary state ab initio methods to the elucidation of metastable species. © 2015 Wiley Periodicals, Inc. |
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| Keywords: | quasi‐stable anions resonances electron affinities ab initio |
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