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Electronic Structure and Rydberg-Core Interactions in Hydroxycarbene and Methylhydroxycarbene
Bibek R Samanta1, Subhasish Sutradhar1, Ravin Fernando1
1Department of Chemistry , University of Southern California , Los Angeles , California 90089-0482 , United States.
The Journal of Physical Chemistry. A
|June 30, 2018
Summary
Researchers calculated electronic properties for hydroxycarbene (HCOH) and methylhydroxycarbene (CH3COH) using advanced computational methods. These findings illuminate Rydberg orbital interactions, aiding in state-selective detection strategies for carbenes.
Area of Science:
- Computational Chemistry
- Quantum Chemistry
- Molecular Spectroscopy
Background:
- Hydroxycarbene (HCOH) and methylhydroxycarbene (CH3COH) are reactive intermediates with complex electronic structures.
- Understanding their excited states is crucial for predicting their behavior and developing detection methods.
- Previous studies have explored aspects like the photoelectron spectrum of HCOH.
Purpose of the Study:
- To compute vertical and adiabatic excitation energies and oscillator strengths for valence and Rydberg states of HCOH and CH3COH.
- To analyze the electronic character of these states using natural transition orbitals (NTOs).
- To investigate the influence of electron-ion core interactions on Rydberg orbital properties.
Main Methods:
- Equation-of-motion coupled-cluster methods with single and double substitution (EOM-CCSD).
- Utilized the aug-cc-pVTZ basis set for high accuracy.
- Analysis of state characters via plotting natural transition orbitals (NTOs).
Main Results:
- Calculated excitation energies and oscillator strengths for various states of HCOH and CH3COH.
- Demonstrated that Rydberg orbital shape, size, and energy are significantly influenced by electron-ion core interactions.
- Quantum defects were found to reflect these specific electron-ion core interactions.
Conclusions:
- The study provides detailed electronic properties for hydroxycarbene and methylhydroxycarbene excited states.
- Rydberg electron-ion core interactions play a key role in defining the electronic structure of these states.
- These results, combined with prior photoelectron spectroscopy data, can guide strategies for state-selective detection of carbenes.
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