Rovibrational dynamics of RbCs on its lowest (1,3)Σ+ potential curves calculated by coupled cluster method with all-electron basis set.
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.
State Key Laboratory of Quantum Optics and Quantum Optics Devices, Laser Spectroscopy Laboratory, Shanxi University, Taiyuan 030006, China. ygyang@sxu.edu.cn
Yonggang
Y
Yang
Xiaomeng
X
Liu
Yanting
Y
Zhao
Liantuan
L
Xiao
Suotang
S
Jia