Rovibrational dynamics of RbCs on its lowest (1,3)Σ+ potential curves calculated by coupled cluster method with
Yonggang Yang1, Xiaomeng Liu, Yanting Zhao
1State Key Laboratory of Quantum Optics and Quantum Optics Devices, Laser Spectroscopy Laboratory, Shanxi University, Taiyuan 030006, China. ygyang@sxu.edu.cn
Abstract:
Relativistic ab initio potential curves of RbCs lowest (1,3)Σ(+) states are calculated by diagonalizing the Douglas-Kroll-Hess Hamiltonian as implemented in Gaussian09 suite of programs. The ab initio calculations are performed at the CCSD(T) level with UGBS1P+ basis set, a huge all-electron basis set. The rovibrational eigenenergies and eigenfunctions on the lowest (1,3)Σ(+) ab initio potential curves are calculated by direct diagonalization of molecular Hamiltonian in a Fourier grid discrete variable representation. The results agree well with available experimental and theoretical work and the accuracy of theoretical descriptions of RbCs are increased, which is expected to be a good reference for further investigations.
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