AI Article Synopsis
- The equation-of-motion coupled cluster method is utilized to study the low-lying anion states of rhombic (NaCl), revealing a non-valence bound anion of A symmetry and a temporary anion of B symmetry that is slightly above the threshold.
- Calculations provide potential energy curves for both anion states and the ground state of the neutral molecule based on distortions in the symmetric stretch normal coordinate.
- The study also explores the implications for experimentally detecting the temporary anion state and analyzes how high-order correlation effects and core correlation impact the results.
Article Abstract
The equation-of-motion coupled cluster method is used to characterize the low-lying anion states of (NaCl) in its rhombic structure. This species is known to possess a non-valence bound anion of A symmetry. Our calculations also demonstrate that it has a non-valence temporary anion of B symmetry, about 14 meV above threshold. The potential energy curves of the two anion states and of the ground state of the neutral molecule are reported as a function of distortion along the symmetric stretch normal coordinate. Implications for experimental detection of the temporary anion state are discussed. The sensitivity of the results to the inclusion of high-order correlation effects and of core correlation is examined.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/acs.jpcb.9b07782 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!