| 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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| 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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