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我们曾经用密度泛函的方法(B3LYP)对环庚酮离子(C7H12O+)的激发态问题进行了理论计算,由Gaussian03计算给出其对应的振动模式;在分析振动模式时,给出了C7H12O+解离成碎片的可能性及相应的碎片分析。为了得到碎片可能解离机制的相关数据,
We have used density functional theory (B3LYP) to theoretically calculate the excited state of cycloheptanone ion (C7H12O +), calculated its corresponding vibrational mode by Gaussian03, and gave the solution of C7H12O + when analyzing the vibrational mode The possibility of fragmentation and the corresponding fragmentation analysis. In order to get the relevant data of the possible mechanism of fragmentation,