期刊
MOLECULAR PHYSICS
卷 115, 期 21-22, 页码 2649-2657出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2017.1292010
关键词
Potential energy curves; equation-of-motion coupled cluster method; electron affinity; spectroscopic constants; vibrational energy levels; Na+2 ion; second-order Douglas-Kroll method
资金
- National Science Centre [2013/11/B/ST4/02191]
The equation-of-motion coupled-cluster method for electron affinity calculations has been used to study potential energy curves (PECs) for the Na-2(+) molecular ion. Although the studied molecule represents the open shell system the applied approach employs the closed shell Na-2(+) ion as the reference. In addition the Na-2(+) system dissociates into the closed shell fragments; hence, the restricted Hartree-Fock scheme can be used within the whole range of interatomic distances, from 2 to 45 angstrom. We used large basis set engaging 268 basis functions with all 21 electrons correlated. The relativistic effects are included via second-order Douglas-Kroll method. The computed PECs, spectroscopic molecular constants and vibrational energy levels agree well with experimental values if the latter are available or with other theoretical data.
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