Excellent electronegativity is one of the important factors for SF

6

to have good insulation properties.To analyze the change of molecular structure and electronegativity of SF

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ground state

firstly

density functional theory（DFT）/B3LYP method is used to optimize SF

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in 6-311G basis group.Based on the molecular structure of the ground state

the molecular structure information of the ground state molecular bond length

bond angle

total energy

molecular frontier orbital energy and Mulliken electric cloth population

is obtained under the external electric field.Secondly

the Mulliken scale is used to measure and calculate the electronegativity of SF

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.The results show that under the action of electric field

the bond length and bond angle of SF

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molecule change

the absolute value of the total energy of the molecule increases gradually

the highest occupied orbital and the lowest unoccupied orbital energy increase gradually

and the number of charges in the molecule is directional transfer;The electronegativity of the molecule decreases sharply in the range of 0～0.000 3 a.u.

and fluctuates within the range of 0.000 3～0.001 5a.u..The molecular structure of the SF

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molecule is distorted by the electric field.Gradually

molecules tend to be unstable

and the electric field affects the ability of molecules to attract electrons.