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EOM-CC guide to Fock-space travel: the C2 edition
Sahil Gulania1, Thomas-C Jagau2, Anna I Krylov3
1Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA. krylov@usc.edu.
Faraday Discussions
|May 16, 2019
Summary
Electronic structure calculations reveal the equation-of-motion coupled-cluster method accurately describes complex C2 species. This method effectively models multiple interacting states in C2 and C2-, aiding the study of these challenging molecules.
Area of Science:
- Quantum Chemistry
- Computational Spectroscopy
- Molecular Electronic Structure
Background:
- The C2 molecule and its anions (C2-, C22-) present significant challenges for electronic structure calculations due to electronic degeneracies and multi-configurational wave functions.
- Accurate theoretical modeling is crucial for understanding the properties and reactivity of small carbon species.
Purpose of the Study:
- To perform detailed electronic structure calculations for C2, C2-, and C22-.
- To investigate spectroscopically relevant properties of these species.
- To assess the capability of the equation-of-motion coupled-cluster (EOM-CCSD) method for describing complex electronic states.
Main Methods:
- Utilized the double ionization potential (DIP) and ionization potential (IP) variants of the equation-of-motion coupled-cluster method with single and double substitutions (EOM-CCSD).
- Employed a dianionic reference state for calculations.
- Focused on calculating properties relevant to spectroscopy.
Main Results:
- Demonstrated the accuracy, robustness, and effectiveness of EOM-CCSD in describing multiple interacting electronic states in C2 and C2-.
- Characterized the electronic structure of C22-, identifying it as metastable with respect to electron detachment.
Conclusions:
- The EOM-CCSD method is a powerful tool for accurately modeling the electronic structure of challenging systems like C2 and its anions.
- These findings provide valuable insights into the electronic properties and stability of C2 species, relevant for spectroscopy and chemical applications.
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