In order to explore the paramagnetic properties of CrPS4at a temperature of 298.15K

and to contribute theoretical basis for subsequent research and applications. The article is based on density functional theory

using B3LYP functional and def2-tzvp basis set

using Gaussian09 quantum chemistry software

through the analysis of the single electron number

spin population

density of states and electron spin density difference diagram of the 16 configurations of the cluster CrPS4.The conclusions are as follows: When the temperature is 298.15K

the magnetic moment of the cluster CrPS4is positive

which is paramagnetic.The magnetism of the quadruplet state is better than that of the doublet state; for the s

d

and f orbitals

the single electrons are mostlyαelectrons with upward spin

and the relationship between the contribution rate to the magnetism is as follows: d orbitals orbitalf orbital

and most p orbitals areβelectrons with downward spin

which has a weakening effect on the magnetism of the cluster; from the atomic point of view

the main source of magnetism is Cr

P、S can weaken the magnetism of cluster CrPS4

and different S have different weakening effects in the same configuration; the spin directions of electrons in both s orbital and p orbital have changed.