用n阶和非整数n阶STO的最小基组计算某些原子基态的Hartree-Fock-Roothaan方法评述
Comment on Hartree Fock Roothaan Calculations for Ground States of Some Atoms Using Minimal Basis Sets of Integer and Noninteger n STOs
摘要：
最近发表的公式的单中心积分所产生的原子Hartree-Fock-Roothaan（HFR）计算与非整数n STO（S.Gumus，T。奥兹多安，阿成。J. Chem.，22（2004）1262）进行了批判性分析。本文的目的是指出，在这些功关系中提出的整数n -核引力和动能积分可在文献中得到（C. C. J. Roothaan，J. Chem. Phys.，19（1951）1445）不能用于非整数STO。此外，双电子积分的计算公式也可以从文献（T。Koga，K. Kanayama，化学物理学，266（1997）123;一.I. Guseinov，文学士马梅多夫，希奥。化学Acc.，108（2002）21）关系。应该指出的是，在非整数n个STO的情况下，某些闭壳层和开壳层原子的基态能量的计算机值的准确性不能得到保证，因为计算是通过使用整数n -1个电子积分进行的。有人认为，该文件没有揭示新的光在这个问题上，它是完全误导。
英文摘要：
Recently published formulas for the one-center integrals arising in atomic Hartree-Fock-Roothaan (HFR) calculations with noninteger n STOs (S.Gumus, T. Ozdogan, Chin. J. Chem., 22 (2004) 1262) are critically analyzed. The purpose of this note is to point out that the presented in these work relations for the integer n -nuclear attraction and kinetic energy integrals which are available in the literature (C.C.J. Roothaan, J. Chem. Phys., 19 (1951) 1445) can not be used for noninteger STOs. In addition, the formulas for two-electron integrals can be obtained from the published in the literature (T. Koga, K. Kanayama, Chem.Phys.Let., 266(1997)123; I.I. Guseinov, B.A. Mamedov, Theor. Chem. Acc.,108 (2002) 21) relations by changing the indices. It should be noted that the accuracy of computer values for ground states energy of some closed and open shell atoms in the case of noninteger n STOs is not guaranteed since the calculations were performed by the use of integer n -one electron integrals. It is argued that the paper sheds no new light on the subject and that it is altogether misleading.
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