化学通报（网络版）
化學通報（網絡版）
화학통보（망락판）
Chemistry Online
2014年
1期
68-75
,共8页
密度泛函理论lSiN%反应机理%ClO%自由基
密度汎函理論lSiN%反應機理%ClO%自由基
밀도범함이론lSiN%반응궤리%ClO%자유기
DFT%SiN%Reaction mechanism%ClO%Radical
利用量子化学从头算和密度泛函理论研究了SiN和ClO的反应机理。在B3LYP/6-311++G（d,p）水平上优化得到了反应势能面上各驻点的几何构型；通过频率分析和内禀反应坐标计算对过渡态与反应物和产物的连接关系进行确认。在 CCSD(T)/cc-pVTZ 水平上对各物种的能量进行校正，得到了反应势能面。计算结果表明，该反应体系存在单态和三态势能面，其中单态势能面上反应通道(1)和(2)是主反应通道，1P4为主产物。
利用量子化學從頭算和密度汎函理論研究瞭SiN和ClO的反應機理。在B3LYP/6-311++G（d,p）水平上優化得到瞭反應勢能麵上各駐點的幾何構型；通過頻率分析和內稟反應坐標計算對過渡態與反應物和產物的連接關繫進行確認。在 CCSD(T)/cc-pVTZ 水平上對各物種的能量進行校正，得到瞭反應勢能麵。計算結果錶明，該反應體繫存在單態和三態勢能麵，其中單態勢能麵上反應通道(1)和(2)是主反應通道，1P4為主產物。
이용양자화학종두산화밀도범함이론연구료SiN화ClO적반응궤리。재B3LYP/6-311++G（d,p）수평상우화득도료반응세능면상각주점적궤하구형；통과빈솔분석화내품반응좌표계산대과도태여반응물화산물적련접관계진행학인。재 CCSD(T)/cc-pVTZ 수평상대각물충적능량진행교정，득도료반응세능면。계산결과표명，해반응체계존재단태화삼태세능면，기중단태세능면상반응통도(1)화(2)시주반응통도，1P4위주산물。
The mechanism of the reaction between SiN radicals and ClO radicals had been investigated theoretically usingab initio and density functional theory (DFT). The geometries of the reactants, intermediates, transition states, and products were optimized at the B3LYP/6-311++G(d, p) level of theory. Stationary points of the reaction channels were detected by the frequency analysis and the connecting relationship between the transition state and the reactants, products were confirmed by the intrinsic reaction coordinate. The single point energies of the species at all stationary points were corrected at the CCSD(T)/cc-pVTZ level of theory. The results indicated that the reaction of SiN with ClO could be occurred in both the single and triplet reaction channels, the path (1) and (2) of singlet reaction channel are dominant, and1P4 is the main product.
