摘要
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.
The equilibrium geometries and excitation energies for four low—lying electronic states, X^3∑_(?)~1, a^1Δ_(?), A^3π_(?) and 1~1π_(?), of OCCO have been calculated at the SDCI level with a DZ+P basis set. The dissociation path of OCCO(1~1π_(?)) has been studied at the MRSDCI level with the same basis set. Based on our calculations we have discussed the formation of the complex(exciplex) of CO(A^1π) and CO(X^1∑) by collinear collisions. Our calculation results for the exciplex OCCO can explain the experimental fact of the very efficient CO(A^1π)→CO(X^1∑) electronic energy transfer.
