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12:11
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Structures, energetics and vibrational spectra of CO2 clusters through molecular tailoring and cluster building
Sachin D Yeole1, Nityananda Sahu, Shridhar R Gadre
1Department of Chemistry, Indian Institute of Technology, Kanpur, Kanpur, 208016, India.
Physical Chemistry Chemical Physics : PCCP
|March 10, 2012
Summary
This study investigates carbon dioxide (CO(2)) clusters using advanced computational methods. Findings show vibrational frequencies blue-shift with increasing cluster size, aligning with experimental data.
Area of Science:
- Computational Chemistry
- Molecular Physics
Background:
- Carbon dioxide (CO(2)) clusters are crucial for understanding molecular interactions and have diverse applications.
- Previous research has focused on experimental and theoretical studies of CO(2) clusters.
Purpose of the Study:
- To computationally investigate carbon dioxide clusters (n=6 to 13) using the MP2 level of theory.
- To analyze the structural and vibrational properties of CO(2) clusters and their dependence on size.
Main Methods:
- Utilized a custom cluster building algorithm to generate CO(2) clusters.
- Employed the Molecular Tailoring Approach (MTA) for optimization at the MP2/aug-cc-pVDZ level.
- Calculated vibrational spectra and interaction energies at the MP2/aug-cc-pVTZ level for CBS limit estimation.
Main Results:
- Optimized structures of CO(2) clusters (n=6-13) were obtained.
- Computed vibrational frequencies for the asymmetric C-O stretch show a blue shift with increasing cluster size.
- Interaction energies were estimated at the complete basis set limit.
Conclusions:
- The observed blue shift in vibrational frequencies with cluster size is consistent with experimental findings.
- The Molecular Tailoring Approach (MTA) is effective for studying CO(2) clusters.
- Computational methods provide valuable insights into the properties of CO(2) clusters.
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