,Ab initio calculation of accurate dissociation energy,potential energy curve and dipole moment func

来源 :中国物理(英文版) | 被引量 : 0次 | 上传用户:wangxq198
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
The reasonable dissociation limit of the A1∑+ state 7LiH molecule is obtained. The accurate dissociation energy and the equilibrium geometry of this state are calculated using a symmetry-adapted-cluster configuration-interaction method in complete active space for the first time. The whole potential energy curve and the dipole moment function for the A1∑+ state are calculated over a wide inteuclear separation range from about 0.1 to 1.4 nm. The calculated equilibrium geometry and dissociation energy of this potential energy curve are of Re=0.2487 nm and De=1.064 eV,respectively. The unusual negative values of the anharmonicity constant and the vibration-rotational coupling constant are of wexe=-4.7158cm-1 and αe=-0.08649cm-1, respectively. The vertical excitation energy from the ground to the A1∑+ state is calculated and the value is of 3.613eV at 0.15875nm (the equilibrium position of the ground state).The highly anomalous shape of this potential energy curve, which is exceptionally flat over a wide radial range around the equilibrium position, is discussed in detail. The harmonic frequency value of 502.47cm-1 about this state is approximately estimated. Careful comparison of the theoretical determinations with those obtained by previous theories about the A1∑+ state dissociation energy clearly shows that the present calculations are much closer to the experiments than previous theories, thus represents an improvement.
其他文献
A simple three-level system is proposed to produce high index of refraction with zero absorption in an Er3+-doped yttrium aluminium gaet (YAG) crystal, which is
Degradation characteristics of PMOSFETs under negative bias temperature-positive bias temperature-negative bias temperature (NBT-PBT-NBT) stress conditions are
学术性是大学的根本属性,以学术为本、坚守“学术本位”是大学制度建设的应然要求.现行大学制度中存在着一定程度“学术本位”的偏离,主要表现为大学自主权的缺乏、行政权力
长期以来,对于新闻失实的原因,人们从采访、写作方面找的较多,从编辑工作方面找的较少。好象编辑只是在记者或通讯员的稿件上修修补补,不会导致大的错误。而对原稿中的错误,
随着我国水电事业的发展以及网络技术的飞速进步,为了实现水电厂"无人值班"(少人值守),目前在全国建立了不少水电站集中控制系统.设计并提供一个安全、可靠、实时、高效、可扩展、技术先进的网络通信环境,是集控系统正常运行的基础,也是整个集控系统设计实施的核心任务.本文作者以黄河小浪底水利枢纽集中控制系统为例,根据网络通信基本需求的分析,采用OSPF动态路由、VLAN、第三层交换、物理隔离等先进的网络手段
摘要:水稻生长发育的各个时期都受到高温的威胁,其中以开花期和灌浆期最为敏感,分别导致结实率下降和稻米品质降低。本研究利用大田自然高温,分期播种来源于国内外的19份水稻种质资源,考察不同温度下各供试材料的结实率、精米率、整精米率、垩白粒率、垩白面积、米粒长和米粒宽,分析了它们的结实率以及稻米外观品质与对应温度的相关性,利用72个SSR标记分析了各供试材料间的相似系数,得到如下结果:1.自然高温对供试
Z-pinch experiments with two arrays consisting, respectively, of 32 4-μm- and 6-μm-diameter tungsten wires have been carried out on QiangGuang-1 facility with
Taking into account oxidation temperature, N2 carrier gas flow, and the geometry of the mesa structures this paper investigates the characteristics of selective
On the basis of the vector diffraction theory and Green’s function method, this paper investigates the effects of refractive index mismatch on second-harmonic
本试验以6个导入opaque-2(o2)基因的微胚乳玉米(简称o2微胚乳玉米)为材料,自交4代分别获得自交系S1、S2、S3、S4,随机抽样S1、S3、S4的部分籽粒,测定其粒重、含油率、氨基酸含量、赖氨酸含量等指标,比较不同自交代各品系间及各品系内各性状的差异,分析各自交代间各重要性状的关系。研究导入i2基因后,微胚乳玉米自交系随着自交代数的增加其粒重、含油率及氨基酸的变化。主要比较结果如下:1