| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1238366 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2007 | 4 Pages |
Abstract
The spectroscopic properties of CuAr, CuAr+ and CuArâ have been studied in detail using ab initio MP2, CCSD and CCSD(T) methods. The effect of basis set on spectroscopic properties of these molecular systems has also been investigated. Among these molecules, CuAr+ is found to be more strongly bound than CuAr and CuArâ. The spectroscopic properties of CuAr and CuArâ are calculated in Lennard-Jones potential and the spectroscopic properties of CuAr+ are calculated in Morse potential. Most of the spectroscopic constants of CuAr, CuAr+ and all the spectroscopic constants of CuArâ are first reported. Our calculated bond length, harmonic frequency and dissociation energy of CuAr and CuAr+ agree very well with the existing theoretical results.
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Narayan Chandra Bera, Indranil Bhattacharyya, Abhijit Kumar Das,