CAJ | 학술논문

采用单双激发运动方程耦合簇（EOM－CCSD）以及多个包含迭代三激发在内的运动方程耦合簇变体（EOM－CCSDT－i， i=1a，1b，2，3和EOM－CC3）计算了HOF价层垂直电离势（VIP）．在EOM－CCSD水平上优化出各价层电离态结构，得到绝热电离势（ AIP），进一步计算出谐振频率．同时对称匹配簇组态相互作用（ SAC／SAC－CI）也被应用到部分计算．结果显示：EOM－CC3、EOM－CCSDT－3计算的VIP接近于全三激发运动方程耦合簇EOM－CCSDT结果；EOM－CC与SAC－CI值基本一致；同时发现HOF光电子能谱实验在2 A′态指认上有误并重新进行归属．HOF的第三VIP应为16．9 eV，而非光电子能谱实验测得的16．0 eV．
채용단쌍격발운동방정우합족（EOM－CCSD）이급다개포함질대삼격발재내적운동방정우합족변체（EOM－CCSDT－i， i=1a，1b，2，3화EOM－CC3）계산료HOF개층수직전리세（VIP）．재EOM－CCSD수평상우화출각개층전리태결구，득도절열전리세（ AIP），진일보계산출해진빈솔．동시대칭필배족조태상호작용（ SAC／SAC－CI）야피응용도부분계산．결과현시：EOM－CC3、EOM－CCSDT－3계산적VIP접근우전삼격발운동방정우합족EOM－CCSDT결과；EOM－CC여SAC－CI치기본일치；동시발현HOF광전자능보실험재2 A′태지인상유오병중신진행귀속．HOF적제삼VIP응위16．9 eV，이비광전자능보실험측득적16．0 eV．
The outer valance shell ionization potentials of HOF have been calculated using the equation of motion coupled cluster approach with single and double excitations ( EOM-CCSD ) , several variants included iterative triplet excitations (EOM-CCSDT-i, i=1a,1b,2,3 and EOM-CC3) have also been applied.The structures of i-onized states have been optimized using EOM-CCSD and adiabatic ionization potentials have been evaluated , fur-thermore , harmonic frequencies have been obtained .At the same time , symmetry adapted cluster configuration interaction ( SAC/SAC-CI) has also been performed in this work .It shows that results from EOM-CC3 and EOM-CCSDT-3 are closed to the EOM-CCSDT, the latter included all of triplet excitations .EOM-CC results are con-sistent with SAC-CI, we find the assignment for the 2 A′ionized state from the photoelectron spectrum ( PES) is not `correct and reassignment it .The third vertical ionization potential of HOF is located about 16.9 eV and not 16.0 eV given by PES .