Calculating and Application of Electronic Population in Molecule
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Calculating and Application of Electronic Population in Molecule
Acta Scientiarum Naturalium Universitatis SunYatseniVol. 35, Issue 2, Pages: 58-63(1996)
作者机构:
中山大学化学系
作者简介:
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DOI:
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Published:1996,
Published Online:25 February 1996,
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Yu Xiangyang, Yun Fengcun. Calculating and Application of Electronic Population in Molecule. [J]. Acta Scientiarum Naturalium Universitatis SunYatseni 35(2):58-63(1996)
DOI:
Yu Xiangyang, Yun Fengcun. Calculating and Application of Electronic Population in Molecule. [J]. Acta Scientiarum Naturalium Universitatis SunYatseni 35(2):58-63(1996)DOI:
Calculating and Application of Electronic Population in Molecule
The Gauss functions were first adopted fo fit the square of the functions of the hydrogenlike atomic orbitals
and then the functions so obtained were used as the density basis functions to fit the electrodensity function in molecular. To calculate the coeffictients and exponents of the Gauss functions
and calculate the charge distribution of molecules
we designed the corresponding program to solve a series of intergral problems. A series of organic molecules were calculated with that program and got the atomic electronic population further the net atomic charge in some molecules were obtained.The calculated results show that there is evidently polar alternating property in nonconjugated system as conjugated systom. That the energy of organic molecule system waseffected by inductive effect was explained with the calculated results.
关键词
电荷分布密度函数密度基函数极性交替
Keywords
&nbspelectronic populationdensity function hensity functionpolar alternatlin