The regular gradation in the physicochemical properties P of a homologous series of organic compounds, known as the principle of homology, has long been studied in chemistry. Chiang Mingchien proposed an empirical rul...The regular gradation in the physicochemical properties P of a homologous series of organic compounds, known as the principle of homology, has long been studied in chemistry. Chiang Mingchien proposed an empirical rule, called the rule of homologous linearity, which states that the energies of the MO’s E and physical chemical properties P, which are dependent upon E or △E, may be expressed by the following linear equations:展开更多
Since 1977 ab initio MO calculation has been undertaken in Peking University. Some works have been finished and published, for example, on the study of electronic structure of AIH4- anion (Scientia sinica, 24 （1981）...Since 1977 ab initio MO calculation has been undertaken in Peking University. Some works have been finished and published, for example, on the study of electronic structure of AIH4- anion (Scientia sinica, 24 （1981）, 956. We have also undertaken the optimization of basis sets. In this communication we are proposing improved STO-3G （new） and STO-4G （new） minimal basis sets, which exhibit considerable improvement over the STO-KG basis sets adopted usually. Using STO 3G （new）, we have obtained the total energies展开更多
文摘The regular gradation in the physicochemical properties P of a homologous series of organic compounds, known as the principle of homology, has long been studied in chemistry. Chiang Mingchien proposed an empirical rule, called the rule of homologous linearity, which states that the energies of the MO’s E and physical chemical properties P, which are dependent upon E or △E, may be expressed by the following linear equations:
文摘Since 1977 ab initio MO calculation has been undertaken in Peking University. Some works have been finished and published, for example, on the study of electronic structure of AIH4- anion (Scientia sinica, 24 （1981）, 956. We have also undertaken the optimization of basis sets. In this communication we are proposing improved STO-3G （new） and STO-4G （new） minimal basis sets, which exhibit considerable improvement over the STO-KG basis sets adopted usually. Using STO 3G （new）, we have obtained the total energies
