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Collision Dynamics of CO(X1+) Molecule with Be Atom at Cold and Ultracold Temperatures
HAN Yulong, SUN Hui, SUN Jinfang, CHENG Jun, FENG Eryin
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS    2018, 35 (5): 626-630.   DOI: 10.19596/j.cnki.1001-246x.7717
Abstract382)   HTML0)    PDF (2698KB)(1039)      
With accurate interaction potential surface, Be-CO Hamiltonian equation is solved by numerical methods. Cold collision dynamics for Be atom and CO molecule is investigated by quantum scattering calculations. Influence of applying electric field on elastic and inelastic collisional cross-sections of low-field-seeking state at cold and ultracold temperatures are explored. It provides theoretical support for experimental sample molecules.
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Potential Energy Surface and Spectra of Be-CO Complex
HAN Yulong, SUN Hui, SUN Jinfang, ZHANG Yunling, FENG Eryin
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS    2017, 34 (5): 619-625.  
Abstract551)   HTML0)    PDF (1437KB)(1057)      
Two-dimensional potential energy surface (PES) of Be-CO complex was calculated with single and double excitation coupled-cluster theory with noniterative treatment of triple excitations[CCSD(T)], and in combination with large basis sets. The mixed basis sets, namely augmented correlation-consistent aug-cc-pVQZ for C and O atoms, aug-cc-pCVQZ for Be atom, and an additional (3s3p2d2f1g) set of midbond functions were used. A single global minimum with a depth of -69.21 cm-1 located at Re=8.29a0, θe=115.42° is found. And the PES exhibits weak anisotropy. Rovibrational energy level structure of Be-CO complex is investigated. Spectroscopic parameters of the complex are calculated.
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