• 作者： 陳邇浩; 張志強
• 作者服務機構： 成功大學化學系
• 中文摘要： 與電子自旋共振藕合常數相關的自旋密度可以用不同的簡單精算法計算。本文的研究重點是自旋非定域化與極化，並研究最簡單的自旋極化機構：由於與外層軌域的交換作用，鋰原子的內殼層軌域一個被壓縮另一個被延展。對CN與NO兩個自由基的不限定自洽場計算顯示它們的由自旋密度主要是自旋極化所產生的。
• 英文摘要： Simple ab initio methods to calculate spin density for ESR nuclear-electron hyperfine coupling constantsare investigated with emphasis on exploring the spin delocalization and spin polarization mechanisms. The simplestspin polarization occurs in the Li atom. The closed shell core spliting is caused by the inter-shell exchange interactionwith 2sa orbital, which repels the 1sa orbital and attracts the 1sa orbital. The electronic structures of the radicalsCN and NO drawn from the UHF calculations show that the spin densities in both radicals are mainly due to spinpolarization.
• 中文關鍵字： spin density; spin delocalization; spin polarization; unrestricted Hartree-Fock method
• 英文關鍵字： --