| 摘要 |
PURPOSE:To improve the precision and to reduce the labor of calculation by letting a cluster which consists of the closest surface atoms of an absorption seed and atms adjacent to surface atoms be a surface model and reducing through the use of localizing orbits the umber of molecular orbits to become the object of electron correlations. CONSTITUTION:Molecular orbits obtained as the result of molecular orbit method calculation (105) are converted to obtain the localizing orbits (106), and they are adopted or rejected based on their spatial spreads to select or reject the localizing orbits to be used in calculation of electron correlations (107). Thus, the labor of calculation of electron correlations is considerably reduced. In this case, molecular orbit calculation (105) is performed by the cluster consisting of the closest surface atoms of the absorption seed and all of atoms adjacent to them, and electron correlations are calculated by localizing orbits based on the calculation result, thereby simulating the frequency, the reaction process, etc., on the surface with a satisfactory precision. Even when the surface model is more simplified to use a cluster consisting of only the closest surface atoms of the absorption seed, a sufficient precision is obtained with respect to calculation of the structure and the frequency of the absorption seed. |
