CAJ | 학술논문

采用包含迭代三激发的耦合簇理论（ CC3和CCSDT-3），在aug-cc-pVTZ基组水平上对HOF分子几何构型进行优化。通过解析二阶导数结合有限差分技术获得HOF二阶、完全三阶和半对角四阶力场。通过非谐性分析，得到其基频、旋振相互作用常数、非谐性常数和离心畸变光谱常数。应用二阶振动微扰理论（VPT2）得到HOF多个泛频峰位置。目前计算值与实验及其它文献结果符合良好。
채용포함질대삼격발적우합족이론（ CC3화CCSDT-3），재aug-cc-pVTZ기조수평상대HOF분자궤하구형진행우화。통과해석이계도수결합유한차분기술획득HOF이계、완전삼계화반대각사계력장。통과비해성분석，득도기기빈、선진상호작용상수、비해성상수화리심기변광보상수。응용이계진동미우이론（VPT2）득도HOF다개범빈봉위치。목전계산치여실험급기타문헌결과부합량호。
The molecular equilibrium structure of HOF has been optimized using iterative triplet coupled cluster approach (CC3 and CCSDT-3) together with aug-cc-pVTZ basis set.Quadratic, full cubic and semidiagonal part of the quartic force field have been obtained by the analytic second derivatives and finite difference techniques. Fundamental frequencies, vibration-rotation interaction constants, anharmonic constants and centrifugal distor-tion constants have been evaluated according to the anharmonic analytics.Several overtones have been expected by the vibrational second-order perturbation theory ( VPT2 ) .The present calculation values are in good agree-ment with others theoretical and experimental results.