- 作者: 盧力華 ; 陳成 ; 孫光中
- 作者服務機構: 陸軍軍官學校理化系
- 中文摘要:
This study presents a set of the generalized parameters from a unique resource for the elements which are from the first-period to the fourth-period (H to Xe). In addition, these series of parameters are used to examine forty-five compounds consisting of the fourth-period elements and the second-period transition metal elements. Herein, the major calculation theory applied is the s-p-d INDO MO method.
To verify the reliability of the molecular calculations, similar calculations of the STO-3G and STO- 3G/sup */ ab inito methods, along with the semiempirical PM3 and AM1 methods are also compared. Results in this study demonstrate that the s-p-d INDO MO computed with the generalized parameter is the best available method. - 英文摘要: --
- 中文關鍵字: Parameterization; Semiempirical Molecular Orbital Method; Ionization Potential; Ab Initio Method; Indo-Molecular Orbital Method
- 英文關鍵字: 參數化;半經驗分子軌域法;游離能;從頭計算法;INDO分子軌域法