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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.
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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