2004 Fiscal Year Final Research Report Summary
Relativistic Correlating Basis Sets for Heavy Elements
| Project/Area Number |
14540459
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Hokkaido University |
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Principal Investigator |
NORO Takeshi Hokkaido University, Graduate school of science, Assitant Professor, 大学院・理学研究科, 助教授 (50125340)
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| Co-Investigator(Kenkyū-buntansha) |
KOGA Toshikatsu Muroran Institute of Tchnology, Professor, 工学部・応用化学科, 教授 (90113688)
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| Project Period (FY) |
2002 – 2004
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| Keywords | basis set / relativistic theory / model core potential / electron correlation / natural orbital / heavy elements |
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| Research Abstract |
In this work, we developed correlating CGTF sets for heavy atoms from Cs to Ra including the Lanthanide series with considering the relativistic effect through the third-order of Douglous-Kroll approximation. A segmented contraction scheme was used for their compactness and effectiveness. The contraction coefficients and exponents of the correlating CGTFs were so determined s to minimize the difference from accurate NOs of the atoms. The present correlating sets gave more than 98% of the correlation energies calculated with the accurate NOs of the same size. When the sets were used in conjunction with MCP, the resultant correlation energies exceed 99% of those with ANOs optimized for the MCP itself. The present basis sets were used applied to molecular systems such as BiH, AuH and CeO and gave the spectroscopic constants in excellent agreement with experimental results.
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