论文部分内容阅读
在SDCI水平上,用双ζ加上极化函数的基组(OZ+P),计算了OCCO分子几个低电子态X~3∑_g~-。α′Δ_g,A~3π_g和J~1π_g的平衡构型和激发能.在MRSDCI水平上研究了OCCO(I~1π_8)的解离过程及CO(A~1π)和CO(X~1∑)碳端共线碰撞生成激基复合物(Exciplex)OCCO的可能性.此计算结果能较好地解释CO(A~1π→CO(X~1∑)之间高效的电子能量转移机制.
At the SDCI level, several low electron states of OCCO molecules, X ~ 3Σ_g ~ -, were calculated by using the double ζ plus polarization group (OZ + P). The equilibrium structures and excitation energies of α’Δ_g, A ~ 3π_g and J ~ 1π_g are discussed. The dissociation process of OCCO (I ~ 1π_8) and the CO (A ~ 1π) and CO (X ~ 1Σ) Carbon collisions to generate Exciplex OCCO, which can explain the efficient electron energy transfer mechanism between CO (A ~ 1π → CO (X ~ 1Σ)).