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以激光溅射方法产生了一系列含一个磷原子的碳原子簇负离子．针对其在实验中呈现的奇偶变化规律进行了量子化学从头算研究．在HF／6－311G*水平上（对单重态为RHF，多重态为ROHF）优化了直线型CnP-（n=1～11）键长和能量，计算了相邻簇离子的能量差与成簇碳原子的平均结合能及从CnP-分别解离C、C2、C3、P、CP、C2P等6种通道所需的能量．计算发现，n为奇数的CnP-单重态（1Σ）最稳定，而，n为偶数的簇离子则以三重态（3Σ）的能量较低．所计算的CnP-各结构参数均表现出奇偶交替的变化规律，n为奇数的CnP-相对稳定．
A series of carbon cluster anions with one phosphorus atom were produced by laser sputtering. A quantum chemical ab initio study was carried out according to the odd-even variation law presented in the experiment. The linear CnP- (n = 1 ~ 11) bond length and energy were optimized at HF / 6-311G * level (RHF for the singlet state and ROHF for the multiplet state), and the energy difference between adjacent cluster ions and The average binding energy of clusters of carbon atoms and the energy required to dissociate 6 channels C, C2, C3, P, CP, C2P from CnP-, respectively. The calculated results show that the n-odd CnP-singlet (1Σ) is the most stable one, whereas the cluster ions with n-odd numbers have lower triplet energy (3Σ). The calculated CnP-structural parameters show the variation of the odd-even alternation, and n is the odd-numbered CnP-relatively stable.