CAJ | 학술논문

用ab initio分子轨道方法和密度泛函(DFT)方法对CX、CX-和CX+(X=F，Cl)的电子结构及振动频率进行了量子化学计算，分别得到了不同电子态下的相应几何结构和理论振动频率，并在MP2/6-311+G*级别几何上进行了MP4(SDQ)和QCISD(T)组态相互作用技术的能量计算。结果表明，键长和基态能量与文献值基本一致。对于6重态中性分子和5重态阴离子，相应的几何结构、振动频率和能量分析表明分子和离子碎片基本处于解离状态。对于阴离子，其能量最低电子态不是单重态，而是3∑电子态，中性分子和阳离子的能量最低电子态分别为2∏和1∑电子态。
용ab initio분자궤도방법화밀도범함(DFT)방법대CX、CX-화CX+(X=F，Cl)적전자결구급진동빈솔진행료양자화학계산，분별득도료불동전자태하적상응궤하결구화이론진동빈솔，병재MP2/6-311+G*급별궤하상진행료MP4(SDQ)화QCISD(T)조태상호작용기술적능량계산。결과표명，건장화기태능량여문헌치기본일치。대우6중태중성분자화5중태음리자，상응적궤하결구、진동빈솔화능량분석표명분자화리자쇄편기본처우해리상태。대우음리자，기능량최저전자태불시단중태，이시3∑전자태，중성분자화양리자적능량최저전자태분별위2∏화1∑전자태。
The structures and related vibrational frequencies are calculated using ab initio molucular orbital method and density function method. The theoretical vibrational frequencies and related structures of several different states and total energies which are corrected by MP4(SDQ)/6-311 +G* and QCISD(T)/6-311+G* using MP2/6-311+G* gemetry are gained. The results show that the bond strengths and total energies of ground states are in well agreement with the reported experimental results.The bond lengths, frequencies, and total energies analysis proved that the CF, CCl which are in hexadet and the CF-, CCl- which are in quintette are on the edge of dissociation. The electronic ground state of CF- or CCl- is 3∑ state, not single. The electronic ground states of CF or CCl, and CF+, CCl+ are 2II and 1∑, respectively.