大气中HCO^+和COH^+异构体的动力学研究

Molecular reaction dynamics for the isomerides HCO^+ and COH^+ in the atmosphere

使用经典轨迹法研究了离子型平行络合反应H+( 1Sg) +CO (X 1Σ+,V =0 ,1;J =0 )→HCO+(X1Σ+)或COH+(X1Σ+)。该两反应均无阈能 ,络合物寿命较短 ,一般为 7.0× 10 - 12 sec左右 ,有效络合反应能区较窄。当CO(X1Σ+)的V =0时 ,HCO+(X1Σ+)有相对较宽的优势产物区 ,电负性和能量是决定优势产物的主要因素 ;当CO(X1Σ+)的V =1时 ,COH+(X1Σ+)有相对较窄的优势产物区 ,角动量是主要因素。

The ion parallel complex reactions of H +( 1S g )+CO( X 1Σ +,V=0,1;J=0)→ HCO +( X 1Σ +) or COH +( X 1Σ +) have been studied with classical trajectory method. There arent threshold energies in the two reactions. The lifetimes of the two complexes HCO +( X 1Σ +) and COH +( X 1Σ +) are generally short to be about 7.0×10 -12 sec and the effective energy regions for the two complex reactions are relatively narrow. When V =0 for CO( X 1Σ +) , the region of the superior product HCO +( X 1Σ +) is more wide and the main factors which determine the superior product are electronegativity and energy. When V=1 for CO( X 1Σ +) , the region of the superior product COH +( X 1Σ +) is relatively narrow and angular momentum becomes the main factor.