Cu(CH_(3)COO)_(2)分子的解离及其产物合成CuCrO_(2)分子  

Dissociation of Cu(CH_(3)COO)_(2) and synthesis of CuCrO_(2)

作　　者：崔金玉 王丽[1] 蒋倩云 王聪 邵思佳 张方坚 CUI Jin-yu;WANG Li;JIANG Qian-yun;WANG Cong;SHAO Si-jia;ZHANG Fang-jian(Basic Courses Teaching and Research Department,Yingkou Institute of Technology,Yingkou 115014,Liaoning,China;Institute of Atomic and Molecular Physics,Jilin University,Changchun 130000,Jilin,China)

机构地区：[1]营口理工学院基础教研部,辽宁营口115014 [2]吉林大学原子与分子物理研究所,吉林长春130000

出　　处：《云南大学学报（自然科学版）》2022年第2期356-361,共6页Journal of Yunnan University(Natural Sciences Edition)

基　　金：营口理工学院科研团队(TD202003)。

摘　　要：研究醋酸铜Cu(CH_(3)COO)_(2)分子的解离过程及其解离产物与三氧化二铬Cr_(2)O_(3)合成CuCrO_(2)的微观过程.采用CCSD(T)6-311++G(d,p)和M06-2x/6-311++G(d,p)方法分别计算反应物醋酸铜Cu(CH_(3)COO)_(2)分子单点能和频率,并计算反应物受热分解的过程,寻找解离的过渡态.最后研究了分解产物Cu2O和Cr_(2)O_(3)合成铬酸铜CuCrO_(2)分子.In this study,the dissociation process of Cu(CH_(3)COO)_(2)and its dissociation products react with dichromium trioxide Cr_(2)O_(3)to synthesize CuCrO_(2)were studied.The single-point energy and frequency of Cu(CH_(3)COO)_(2)were calculated by CCSD(t)6-311+G(D,p)and M06-2x/6-311+g(D,p)methods,and the thermal decomposition process of the reactant was calculated to find the transition state.Finally,the process of CuCrO_(2)synthesized from the decomposition products of Cr_(2)O_(3)and Cu_(2)O were studied.

关 键 词：醋酸铜 三氧化二铬 亚铬酸铜 解离 过渡态 

分 类 号：O561.4[理学—原子与分子物理]