DEVELOPMENT OF COMPUTATIONAL PROGRAM FOR MOLECULAR ORBITAL CALCULATIONS WITH MODEL CORE POTENTIAL METHOD
| Project/Area Number |
12640499
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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 | KYUSHU UNIVERSITY |
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Principal Investigator |
SAKAI Yoshiko GRADUATE SCHOOL OF ENGINEERING SCIENCES, KYUSHU UNIVERSITY PROFESSOR, 大学院・総合理工学研究院, 教授 (40091392)
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| Co-Investigator(Kenkyū-buntansha) |
MOGI Yoshihiko GRADUATE SCHOOL OF ENGINEERING SCIENCES, KYUSHU UNIVERSITY RESEARCH ASSOCIATE, 大学院・総合理工学研究院, 助手 (30304835)
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| Project Period (FY) |
2000 – 2001
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| Project Status |
Completed (Fiscal Year 2001)
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| Budget Amount *help |
¥3,700,000 (Direct Cost: ¥3,700,000)
Fiscal Year 2001: ¥600,000 (Direct Cost: ¥600,000)
Fiscal Year 2000: ¥3,100,000 (Direct Cost: ¥3,100,000)
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| Keywords | MOLECULAR ORBITAL METHOD / MODEL CORE POTENTIAL METHOD / ENERGY GRADIENT METHOD / AB INITIO PROGRAM / GAMESS / LANTHANIDE / ACTINIDE / ab initioプログラム開発 / モデルコアポテンシャル / MCP法 / 遷移金属 / ランタノイド、アクチノイド / GAUSSIAN / ZrCl / TiCl |
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| Research Abstract |
All electron ab initio calculations are, some time, impossible for molecules containing heavy atoms. Sakai and coworkers have developed a model core potential (MCP) method for the atoms Li through Rn. The MCP method is an effective core potential (ECP) method, yet it is unique in that it is capable of producing valence orbitals with nodal structures. For atoms heavier than Kr, the major relativistic effects (the mass-velocity and Darwin terms) were incorporated in the MCPs at the level of Cowan and Gfiffin's quasi-relativistic Hartree-Fock (QRHF) method. The energy gradient method is available to determine the energy minimum, transition structures, vibrational analysis, and reaction pathway on the potential energy surfaces. Application of the energy gradient method to the MCP method opens the additional possibility for the theoretical study of chemical reactions and catalytic mechanism.
By the Grant-in-Aid, we finished to install the MCP and its energy gradient method into the computational programs, "GAMESS". We apply this program to study the geometries and the electronic structures of the molecules containing lanthanide- and actinide-series atoms, actually; (1) the excited states of GdO, and (2) Uranium and Neodymium halogens compounds. We now continue to install our MCP program to "GAUSSIAN".
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Report
(3 results)
Research Products
(13 results)
