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Spectroscopy, dissociation dynamics, and potential energy surfaces for CN(A)-Ar
Jiande Han1, Michael C Heaven, Udo Schnupf
1Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA.
The Journal of Chemical Physics
|June 17, 2008
Summary
We studied the CN-Ar molecule
Area of Science:
- Chemical Physics
- Molecular Spectroscopy
- Quantum Chemistry
Background:
- The electronic structure and dynamics of van der Waals complexes are crucial for understanding intermolecular forces.
- Cyanide-Argon (CN-Ar) serves as a model system for studying these interactions.
- Previous studies have explored aspects of the CN-Ar system, but detailed potential energy surfaces and dissociation dynamics require further investigation.
Purpose of the Study:
- To investigate the A (2)Pi-X (2)Sigma(+) band system of the CN-Ar complex.
- To characterize the photodissociation and predissociation dynamics of CN-Ar.
- To determine the potential energy surfaces governing the interaction between CN and Ar.
Main Methods:
- Utilized fluorescence depletion and action spectroscopy techniques.
- Employed pump-probe measurements for fragment characterization.
- Performed bound state calculations and high-level ab initio calculations.
Main Results:
- Observed eight vibronic bands associated with the CN monomer 3-0 transition.
- Characterized CN fragments from both direct photodissociation and predissociation pathways.
- Identified a preference for positive parity rotational levels in predissociation.
- Obtained fitted potential energy surfaces for the A state with a well depth of D(e)=137.8 cm(-1).
- Calculated equilibrium Jacobi coordinates (theta(e)=94 degrees, R(e)=7.25 bohr).
Conclusions:
- The fitted potential energy surface exhibits near-symmetric character, consistent with observed predissociation dynamics.
- The study provides detailed insights into the electronic structure and dynamics of the CN-Ar complex.
- Results contribute to a fundamental understanding of molecule-atom interactions and spectroscopy.
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