- 作者: 歐明秋 ; 儲三陽
- 作者服務機構: 清華大學化學系
- 中文摘要: The bonding in a triatomic molecule XNP and its isomer NPX with X=H/sup +/, CH/sub 3//sup +/, O and F/sup +/ was investigated with ab initio molecular orbital calculation using a 6-31G/sup **/ basis set at Hartree-Fock and MP4(sdtq) level. The bonding comparison is based on interaction between NP and X for the two structures. The result that NPX is less stable than XNP is rationalized according to greater promotion energy required for the lone pair of phosphorus in NP to form the P-X bond than for that of nitrogen to form the N-X bond. This .sigma. energy contribution is counterbalanced by the .pi. energy contribution to a varying extent depending on X.
- 英文摘要: --
- 中文關鍵字: Structure; Stability; Ab Initio Calculation; Lone Pair
- 英文關鍵字: 結構;穩定度;從頭計算法;未共用電子對