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Correlation between Zero-Field Splitting and Site Distortions of Cr^3+ Ions in NH4Cl:Cr^3+ System: a Complete Energy Matrix Study

Correlation between Zero-Field Splitting and Site Distortions of Cr^3+ Ions in NH4Cl:Cr^3+ System: a Complete Energy Matrix Study
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摘要 A theoretical method for investigating the inter-relation between the electronic and molecular structures of 3d^3 configuration ions in a tetragonal ligand field is established on the basis of the 120 × 120 complete energy matrices. Using this method, the local structure parameters of two tetragonal Cr^3+ centers in the NH4 Cl:Cr^3+ system are determined, Furthermore, the relations between the molecular symmetry and the ligand field symmetry are discussed. A theoretical method for investigating the inter-relation between the electronic and molecular structures of 3d^3 configuration ions in a tetragonal ligand field is established on the basis of the 120 × 120 complete energy matrices. Using this method, the local structure parameters of two tetragonal Cr^3+ centers in the NH4 Cl:Cr^3+ system are determined, Furthermore, the relations between the molecular symmetry and the ligand field symmetry are discussed.
出处 《Chinese Physics Letters》 SCIE CAS CSCD 2009年第5期199-202,共4页 中国物理快报(英文版)
基金 Supported by the National Natural Science Foundation of China under Grant No 10774103, and the Doctoral Education Fund of the Ministry of Education of China under Grant No 20050610011.
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