Development of a new molecular orbital theory for avoiding the basis set superposition error in the molecular interaction energy
| Project/Area Number |
14540479
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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 | HIROSHIMA UNIVERSITY (2004)
National Institution for Academic Degrees and University Evaluation (2002-2003) |
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Principal Investigator |
IWATA Suehiro Hiroshima University, Graduate School of Science, Specially appointed professor, 大学院・理学研究科, 特任教授 (20087505)
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| Project Period (FY) |
2002 – 2004
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| Project Status |
Completed (Fiscal Year 2004)
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| Budget Amount *help |
¥2,800,000 (Direct Cost: ¥2,800,000)
Fiscal Year 2004: ¥900,000 (Direct Cost: ¥900,000)
Fiscal Year 2003: ¥900,000 (Direct Cost: ¥900,000)
Fiscal Year 2002: ¥1,000,000 (Direct Cost: ¥1,000,000)
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| Keywords | Molecular Orbital / Perturbation theory / Molecular interaction / Projection operator / Rare gas clusters / Molecular cluster / 局所射影 / クラスター / 一電子物理量 / 水クラスター |
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| Research Abstract |
1)For the clusters consisting of the closed shell molecules, the MP2 level of theory based on the locally-projected molecular orbital theory (LP MO) was developed, and the computer codes were written. A few test calculations showed promising results ; a)the calculated binding energy with the charge-transfer terms is close to the counterpoise corrected SCF binding energy. b)The dispersion-exchange term contributes substantially to the binding energy, particularly near the potential energy minimum.
2)The basis set superpose error(BSSE) for the one-electron properties are examined, and are compared with the LP MO MP2(CT). It turns out that the BSSE is less serious than for the binding energy in most of the examples examined.
3)Using the projection operators, the stationary condition for closed shell and high-spin open shell molecular orbital coefficients is derived without the orthogonality condition, and a method to solve the equation is proposed. It can be an alternative and direct method to obtain the localized molecular orbitals
4)The equations of LP MO for the high-spin open shell cluster, which consists of one open shell molecule and many closed shell molecules, is derived, and the coding is under development.
5)With LP MO method and MP2 method, the ionic clusters, M^+(Ar)_n (M=Li,Na,K) were studied. By examining the optimized geometries and the potential energy surfaces, the interaction terms are analyzed.
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Report
(4 results)
Research Products
(21 results)
