期刊
MOLECULAR PHYSICS
卷 111, 期 2, 页码 165-171出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2012.709282
关键词
TZP and TZP-DKH basis sets; fourth-row elements; ab initio methods; non-relativistic and relativistic calculations; atomic and molecular properties
资金
- CNPq (Brazilian Agency)
- CAPES (Brazilian Agency)
- FAPES (Brazilian Agency)
Segmented all-electron contracted triple zeta valence plus polarization function (TZP) basis sets for the elements from Rb to Xe were constructed to be used in conjunction with the non-relativistic and DouglasKrollHess (DKH) Hamiltonians. This extends earlier work on segmented contracted TZ basis set for the atoms H-Kr. At the coupled cluster level of theory, ionization energy of some atoms as well as spectroscopic constants of a sample of diatomics were calculated and compared with benchmark theoretical values. One verifies that the benchmark bond length, dissociation energy, and harmonic vibrational frequency can be reproduced well with the TZP-DKZ set.
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