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- W2357921313 abstract "In this paper,according to the calculation of overlap integral between any two 1s-type Gauss function,we find two main factors the nuclear distance and power exponent,which can affect the size of the overlap integral during the process of orbital overlap.It is concluded that the greater the nuclear distance is,the smaller the overlap integral will be and the smaller the power exponent is,the greater the overlap integral will be.In addition,by observing the overlap integral,we confirm the influence of dispersion function to the overlap.We can draw conclusion that: Describing atomic orbit by dispersion function,Gauss function extends widely,wich makes the degree of deformation and the overlap increasing.In this circumstance,it may cause unreasonable result dividing the overlap on average in Mulliken method compared to the reality.Thus the power exponent is important to the calculation of overlap integral." @default.
- W2357921313 created "2016-06-24" @default.
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- W2357921313 date "2012-01-01" @default.
- W2357921313 modified "2023-09-28" @default.
- W2357921313 title "Study on the overlap integral of Mulliken population analysis" @default.
- W2357921313 hasPublicationYear "2012" @default.
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