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内嵌水二聚体富勒烯(H_2O)_2@C_(84)的基态性质与光谱特性 被引量:2
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作者 杨月菊 蔡绍洪 +1 位作者 沈虎峻 隆正文 《原子与分子物理学报》 CAS 北大核心 2018年第2期173-180,共8页
采用密度泛函B3LYP方法以6-31G为基组研究了富勒烯D_(2d)(23)-C_(84)和内嵌水二聚体富勒烯(H_2O)_2@D_(2d)(23)-C_(84)的中性、阴离子及阳离子基态几何结构、稳定性、电荷分布、能量、电偶极矩、能隙、红外及拉曼光谱特性;用含时的TD-B3... 采用密度泛函B3LYP方法以6-31G为基组研究了富勒烯D_(2d)(23)-C_(84)和内嵌水二聚体富勒烯(H_2O)_2@D_(2d)(23)-C_(84)的中性、阴离子及阳离子基态几何结构、稳定性、电荷分布、能量、电偶极矩、能隙、红外及拉曼光谱特性;用含时的TD-B3LYP方法研究了富勒烯C_(84)和内嵌水二聚体富勒烯(H_2O)_2@C_(84)的紫外-可见吸收光谱.研究结果表明:水二聚体的加入导致了富勒烯分子的对称性降低、偶极矩增加,体系能隙减小,同时水二聚体的氢键键长减小.另外,水二聚体的加入改变了富勒烯分子的红外和拉曼光谱特征,如谐振频率的移动以及红外和拉曼峰的增强或减弱.研究结果显示水二聚体的加入致使富勒烯分子的最大激发波长发生红移,对其它激发波长的位置以及振子强度也产生影响,如光学活性(振子强度不为0)的激发态成为光学非活性(振子强度为0)的激发态或者光学非活性的激发态成为光学活性的激发态;同时研究发现C_(84)存在能量简并的激发态,而(H_2O)_2@C_(84)并没有能量简并的激发态;虽然水二聚体的加入影响富勒烯分子的激发特性,但计算结果显示C_(84)和(H_2O)_2@C_(84)经展宽后的紫外-可见光谱轮廓基本一致.该研究可以为将来的实验光谱测量提供理论依据,也可以为内嵌水二聚体富勒烯的合成和应用提供理论指导. 展开更多
关键词 C84 (H2O)2@C84 密度泛函理论 光谱特性
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The Transfer of Land Contractual Management Rights in Ethnic Village--A Case Study of Ya'ergou Village in the Ningxia Hui Autonomous Region
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作者 WANG Hai-hong yang yue-ju 《Asian Agricultural Research》 2012年第4期44-49,共6页
Based on field survey in Ya'ergou Village,Yuanzhou District,Guyuan City,the Ningxia Hui Autonomous Region,we analyze the status quo of the transfer of land contractual management rights in this village,and study t... Based on field survey in Ya'ergou Village,Yuanzhou District,Guyuan City,the Ningxia Hui Autonomous Region,we analyze the status quo of the transfer of land contractual management rights in this village,and study the basic information,form,characteristics,and problems concerning the transfer of land contractual management rights in this nationality village.Then corresponding countermeasures are put forward for promoting the transfer of land contractual management rights in ethnic village as follows:strengthening the publicity of the policy in order to improve farmers' ideological understanding;raising the rent in order to promote the transfer of the land contractual management rights;diverting the governmental investment to the talented people within village;consolidating management and resolving disputes in the transfer timely and effectively. 展开更多
关键词 The land contractual management rights Nationality village TRANSFER
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