Name
Abstract | ||
|---|---|---|
For 14 actinide atoms from Th-90 to Lr-103, contracted Gaussian-type function sets are developed for the description of correlations of the 5f, 6d, and 7s electrons. Basis sets for the 6d orbitals are also prepared, since the orbitals are important in molecular environments despite their vacancy in the ground state of some actinides. A segmented contraction scheme is employed for the compactness and efficiency. Contraction coefficients and exponents are so determined as to minimize the deviation from accurate natural orbitals of the lowest term arising from the 5f(n-1)6d(1)7s(2) configuration. The spin-free relativistic effects are considered through the third-order Douglas-Kroll approximation. To test the present correlating sets, all-electron calculations are performed on the ground state of 90ThO molecule. The calculated spectroscopic constants are in excellent agreement with experimental values. |
Year | DOI | Venue |
|---|---|---|
2007 | 10.1002/jcc.20537 | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
actinide atoms,basis sets,correlating functions,contracted Gaussian-type functions,segmented contraction | Linear combination of atomic orbitals,Ground state,Atomic physics,Relativistic quantum chemistry,Computational chemistry,Atom,Chemistry,Atomic orbital,Basis set,STO-nG basis sets,Electron | Journal |
Volume | Issue | ISSN |
28 | 16 | 0192-8651 |
Citations | PageRank | References |
1 | 0.63 | 0 |
Authors | ||
5 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Takeshi Noro | 1 | 1 | 1.64 |
| Masahiro Sekiya | 2 | 1 | 1.98 |
| You Osanai | 3 | 1 | 0.96 |
| Toshikatsu Koga | 4 | 3 | 2.24 |
| Hisashi Matsuyama | 5 | 1 | 0.96 |