Internal vibrations of the Li(NH3)(4)(+) complex analyzed from ab initio, density functional theory, and the classical spring network model

Pinsook U; Scheicher RH; Ahuja R; Hannongbua S

首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Internal vibrations of the Li(NH3)(4)(+) complex analyzed from ab initio, density functional theory, and the classical spring network model

【24h】

Internal vibrations of the Li(NH3)(4)(+) complex analyzed from ab initio, density functional theory, and the classical spring network model

机译：从头算，密度泛函理论和经典弹簧网络模型分析Li（NH3）（4）（+）配合物的内部振动

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

We report our theoretical findings regarding internal vibrations of the Li(NH3)(4)(+) complex which have been studied using three different methods, namely, a classical spring network model, density functional theory, and ab initio Hartree-Fock plus Moller-Plesset correlation energy correction truncated at second-order. The equilibrium Li center dot center dot center dot N and N center dot center dot center dot N distances are found to be 2.12 and 3.47 angstrom, respectively, in good agreement with the experimental data. The theoretically determined vibrational frequencies of the lowest modes are in good agreement with those extracted from inelastic X-ray scattering measurements. From group theory considerations, the internal vibrations of Li(NH3)(4)(+) complexes resemble those of a tetrahedral object. Further experimental investigation is suggested.

机译：我们报告有关Li（NH3）（4）（+）配合物内部振动的理论发现，已使用三种不同的方法进行了研究，即经典弹簧网络模型，密度泛函理论和从头算起Hartree-Fock plus Moller -Plesset相关能量校正在二阶处被截断。发现平衡Li中心点中心点中心点N和N中心点中心点中心点N的距离分别为2.12和3.47埃，与实验数据良好吻合。从理论上确定的最低模式的振动频率与从非弹性X射线散射测量中提取的振动频率非常一致。从组理论考虑，Li（NH3）（4）（+）配合物的内部振动类似于四面体的内部振动。建议进一步的实验研究。

著录项

来源
《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2008年第24期|共4页
作者
Pinsook U; Scheicher RH; Ahuja R; Hannongbua S;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类
关键词
LI(NH3)(N)(+) N=1-4 CLUSTERS; LITHIUM-AMMONIA SOLUTIONS; NEUTRON-DIFFRACTION; LIQUID-AMMONIA; DYNAMICS; MOLECULES; EXCHANGE; SYSTEMS; STATES;

机译：LI（NH3）（N）（+）N = 1-4团;锂铵溶液;中子衍射;液氨;动力学;分子;交换;系统;状态;

相似文献

外文文献
中文文献
专利

1. Internal vibrations of the Li(NH3)(4)(+) complex analyzed from ab initio, density functional theory, and the classical spring network model [J] . Pinsook U, Scheicher RH, Ahuja R, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2008,第24期

机译：从头算，密度泛函理论和经典弹簧网络模型分析Li（NH3）（4）（+）配合物的内部振动
2. Comparison between in situ Total Internal Reflection Vibrational Spectroscopy of an Adsorbed Collector and Spectra Calculated by Ab Initio Density Functional Theory Methods [J] . Andreas Fredriksson, Par Hellstrom, Sven Oberg The journal of physical chemistry, C. Nanomaterials and interfaces . 2007,第26期

机译：吸附收集器的原位全内反射振动光谱与从头算密度泛函理论方法计算的光谱之间的比较
3. Ab Initio Density Functional Theory Calculations and Vibrational Analysis of Zinc-Bound 4-Methylimidazole as a Model of a Histidine Ligand in Metalloenzymes [J] . Koji Hasegawa, Taka-aki Ono, Takumi Noguchi The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2002,第14期

机译：从头算密度泛函理论计算和锌结合的4-甲基咪唑作为组氨酸配体在金属酶中的模型的振动分析
4. The vibrational problem solution in natural coordinates with the application of ab initio methods and the functional density theory (DFT-methods) [C] . Anna V. Novoselova, Mariya L. Chernavina, Kirill V. Berezin, Saratov fall meeting . 2015

机译：AB Initio方法和功能密度理论应用的自然坐标中的振动问题解决方案（DFT-方法）
5. Towards more realistic molecular modeling of catalysis with density functional theory: Combined QM/MM and ab initio molecular dynamics methods. [D] . Woo, Tommy Kwong. 1998

机译：借助密度泛函理论向更现实的催化分子建模：结合QM / MM和从头算分子动力学方法。
6. Modeling nuclear resonance vibrational spectroscopic data of binuclear non-heme iron enzymes using density functional theory [O] . Kiyoung Park, Edward I. Solomon -1

机译：利用密度泛函理论模拟双核非血红素铁酶的核共振振动光谱数据
7. A case study of density functional theory and domain-based local pair natural orbital coupled cluster for vibrational effects on EPR hyperfine coupling constants: vibrational perturbation theory versus ab initio molecular dynamics [O] . Alexander A. Auer, Van Anh Tran, Bikramjit Sharma, 2020

机译：对EPR高血清耦合常数振动效应的密度泛函理论和基于结构域的局部对自然轨道耦合的案例研究：振动扰动理论与AB ININIO分子动力学

Internal vibrations of the Li(NH3)(4)(+) complex analyzed from ab initio, density functional theory, and the classical spring network model

摘要

著录项

相似文献

相关主题

期刊订阅