- 作者: 張志強
- 作者服務機構: 成功大學化學系
- 中文摘要: The point charge in Parr's simple bond charge model is replaced by the exchange charge, which can be evaluated according to a simple ab initio method. The calculated exchange charge correlate well with the experimental values of force constants and dissociation energies for homonuclear diatomic molecules H/sub 2/, Li/sub 2/, F/sub 2/, Na/sub 2/ and Cl/sub 2/.
- 英文摘要: --
- 中文關鍵字: Overlap; Exchange Charge; Bond Energy; Force Constant; Ab Initio Method
- 英文關鍵字: 重疊;交換電荷;鍵能;力常數;從頭計算法