Withdraw
Loading…
SIX-DIMENSIONAL MODEL ANALYSIS AND INTERMOLECULAR VIBRATIONAL SPECTROSCOPY OF BENZENE-METHANE vdW COMPLEX
Sasaki, Toru
Content Files


Loading…
Download Files
Loading…
Download Counts (All Files)
Loading…
Edit File
Loading…
Permalink
https://hdl.handle.net/2142/122475
Description
- Title
- SIX-DIMENSIONAL MODEL ANALYSIS AND INTERMOLECULAR VIBRATIONAL SPECTROSCOPY OF BENZENE-METHANE vdW COMPLEX
- Author(s)
- Sasaki, Toru
- Contributor(s)
- Ohshima, Yasuhiro
- Nakamura, Masaaki
- Issue Date
- 2023-06-21
- Keyword(s)
- Clusters/Complexes
- Abstract
- The benzene-methane complex is a prototypical model for CH/π interaction. The binding energyᵃ and UV spectraᵇ of this system have been reported and ab initio calculations were performedᶜ. However, full dimensional (6D) intermolecular potential energy surface (IPS) has not been evaluated because of difficulties caused by high dimensionality. In order to reconstruct a full dimensional IPS in the benzene-methane system, stimulated emission pumping and wave-packet observation pertinent to the S₀ state were carried out. The latter was performed as a pump-probe experiment combining impulsive stimulated Raman excitation by femtosecond pulses with state-selective ionization by resonant two-photon ionization. A new 6D model potential analysis was also performed. Single-point energy calculations were performed at CCSD(T)/aug-cc-pVTZ level of theory for 525 different complex configurations, and calculated results were fitted by the new model potential. Observed intermolecular bands were assigned by comparing the theoretical prediction. Deviations of the prediction from the observation are well within 3 cm−¹, which verifies the utility of the present IPS for benzene-methane.
- Publisher
- International Symposium on Molecular Spectroscopy
- Type of Resource
- Text
- Genre of Resource
- Conference Paper / Presentation
- Language
- eng
- Handle URL
- https://hdl.handle.net/2142/122475
- DOI
- https://doi.org/10.15278/isms.2023.6795
Owning Collections
Manage Files
Loading…
Edit Collection Membership
Loading…
Edit Metadata
Loading…
Edit Properties
Loading…
Embargoes
Loading…