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根据群论分析,不仅可以确定参加杂化的原子轨道,还可以进一步造出杂化键函。业已证明:在所有等性键函中,每个不可约表示中的s、p、d、f性格都分别相同;作为不可约表示Γ~(f)基的诸原子轨道性格之和也分别相同;所有等性键函都具有相同的s、p、d、f性格。由此导出系数间须满足如下等性杂化时 N~(f)g~(f)=s sum from n=n-1 to k~(f)[a_n~(f)]~2不等性杂化时 N~(f)g~(f)=s_1 sum from n=n-1 to k~(f)[a_n~(f)]~2+s_2 sum from n=n-1 to k~(f)[b_n~(f)]~2利用这些关系式,可以初步地确定系数。在等性杂化时,由此求得的键函已满足归一化条件;如果运算R(如c_n)能同时满足下列诸条件: Γ~(f)(R)_(ii)=Γ~(f)(R)_(nn);Γ~(f)(R)_(in)=-Γ~(f)(R)_(ni);x(R)=0则ψ与Rψ亦已彼此正交。在不等性杂化时,由此求得的键函往往尚未正交和归一化,必须再配合正交和归一化条件进一步确定系数。用本文建议的方法造杂化键函,比通常所用的方法在计算上要简单得多。最后造出了平面正方形、五角双锥和D_4对称等构型的杂化键函,作为本法应用的例。
According to group theory analysis, not only can determine the participation of hybrid atomic orbit, but also can further create hybrid bond. It has been proved that the s, p, d and f characters in each irreducible representation are the same in all the equivalence bond functions, and the sum of the orbits of atoms in the irreducable representation Γ ~ (f) is also the same ; All such sex keys have the same s, p, d, f character. The derivation coefficients must satisfy the following inequalities: N ~ (f) g ~ (f) = s sum n = n-1 to k ~ (f) [a_n ~ (f)] ~ 2 When hybridization, N ~ (f) g ~ (f) = s_1 sum from n = n-1 to k ~ (f) [a_n ~ (f)] ~ 2 + s_2 sum from n = n-1 to k ~ f) [b_n ~ (f)] ~ 2 Using these relations, coefficients can be initially determined. In the case of isotropic hybridization, the key function thus obtained satisfies the normalization condition; if the operation R (eg c_n) can simultaneously satisfy the following conditions: Γ ~ (f) (R) _ (ii) = Γ ~ (f) (R) _ (nn); Γ ~ (f) (R) _ (in) = - Γ ~ (f) (R) _ Orthogonal to each other. In the case of unequal hybridization, the key functions thus obtained have not yet been orthogonally normalized and must be further defined by orthogonal and normalized conditions. It is computationally simpler than the usual methods to make hybrid bond functions using the proposed method. Finally, the hybrid bond of planar square, pentagonal bipyramid and symmetry of D_4 are produced as examples of the application of this law.