Pushing the limits in accurate vibrational structure calculations: anharmonic frequencies of lithium fluoride clusters (LiF)n, n = 2–10
文献信息
Dominik Oschetzki, Guntram Rauhut
The vibrational spectra of a series of small lithium fluoride clusters, i.e. (LiF)n, n = 2–10, were studied by vibrational configuration interaction (VCI) calculations relying on potential energy surfaces including three-mode coupling terms and being obtained from explicitly correlated local coupled cluster calculations. Due to the account for anharmonicity effects, the simulated spectra allow for a direct comparison with experimental data and may thus help to identify clusters in the experiments. Even structurally closely related clusters can clearly be distinguished by infrared spectroscopy. The largest system in this study required more than 1000 basis functions in the electronic structure calculations and more than 107 configurations in the vibrational structure calculations and became computationally feasible only due to a combination of different approximations and highly parallelized algorithms.
相关文献
First-principles study of the optical and thermoelectric properties of tetragonal-silicene
Niladri Sekhar Mondal, Subhadip Nath, Debnarayan Jana, Nanda Kumar Ghosh
DOI: 10.1039/D1CP01466H
Design of an efficient photocatalyst: a type II heterojunction for enhanced hydrogen production driven by visible light
Jin Feng, Mengdi Cui, Huining Liu, Fengjie Zhou, Siwei Bi, Dapeng Zhang
DOI: 10.1039/D1CP00347J
Hydrogen adsorption trends on two metal-doped Ni2P surfaces for optimal catalyst design
Lauri Partanen, Simon Alberti, Kari Laasonen
DOI: 10.1039/D1CP00684C
Effect of grain boundaries in La0.84Sr0.16CoO3−δ on oxygen diffusivity and surface exchange kinetics
Natalia Porotnikova, Andrei Farlenkov, Sergey Naumov, Maxim Vlasov, Anna Khodimchuk, Andrey Fetisov, Maxim Ananyev
DOI: 10.1039/D1CP01099A
Dynamics of single hydrogen bubbles at Pt microelectrodes in microgravity
Aleksandr Bashkatov, Xuegeng Yang, Gerd Mutschke, Syed Sahil Hossain
DOI: 10.1039/D1CP00978H
A new perspective for evaluating the photoelectric performance of organic–inorganic hybrid perovskites based on the DFT calculations of excited states
Zhengyang Gao, Shengyi Chen, Yang Bai, Min Wang, Weijie Yang, Wei Li, Xunlei Ding
DOI: 10.1039/D1CP01000J
ReaxFF reactive molecular dynamics simulations to study the interfacial dynamics between defective h-BN nanosheets and water nanodroplets
Weiwei Zhang, Adri C. T. van Duin
DOI: 10.1039/D1CP00546D
Effects of solvation shell relaxation on chain association mechanisms in poly(3-hexylthiophene) solutions
Ching H. Wu, Chi C. Hua, Chun I. Wang
DOI: 10.1039/D1CP00869B
The design of anion–π interactions and hydrogen bonds for the recognition of chloride, bromide and nitrate anions
Renato Pereira Orenha, Vanessa Borges da Silva, Giovanni Finoto Caramori, Maurício Jeomar Piotrowski, Glaucio Regis Nagurniak, Renato Luis Tame Parreira
DOI: 10.1039/D1CP00113B
First-principles study of a 2-dimensional C-silicyne monolayer as a promising anode in Na/K ion secondary batteries
Neha Yadav, T. J. Dhilip Kumar
DOI: 10.1039/D1CP01538A
您可能还喜欢
P11(CAS号:848644-86-0)安全吗?
P11作为一种化学化合物,需要谨慎处理。一般来说,该化合物无毒,但在操作过程中仍需遵循实验室安全规定,避免皮肤接触和吸入。建议在通风良好的环境中操作,并佩戴适当...
氨甲环酸杂质C(CAS号:330838-52-3)通常如何合成?
氨甲环酸杂质C通常通过氨甲环酸的衍生物与环己烯进行缩合反应合成。常见的合成方法包括一步合成法和多步合成法,其中多步合成法可以提高产物的选择性和产率。反应通常在无...
(±)-茉莉酸(CAS号:221682-41-3)通常如何合成?
(±)-茉莉酸的合成通常采用生物合成或者化学合成的方法。化学合成方法中,可以通过2-戊烯-1-醇与环戊酮的缩合反应,再经过氧化反应得到目标产物。该反应需要温和的...
(4S,4'S)-2,2'-(1,1-环己烷二基)双(4-异丙基-4,5-二氢-1,3-噁唑)(CAS号:1373357-00-6)安全吗?
(4S,4'S)-2,2'-(1,1-环己烷二基)双(4-异丙基-4,5-二氢-1,3-噁唑)属于有机化合物,应遵循实验室安全规范。在操作时应佩戴适当的个人防护...
什么是6-苄氧基-5-甲氧基-2-羧基吲哚(CAS号:2495-92-3)?
6-苄氧基-5-甲氧基-2-羧基吲哚是一种有机化合物,分子式为C16H15NO3。它是一种含有苄氧基、甲氧基和羧基官能团的吲哚衍生物。
丙二酸丁酯乙酯(CAS号:17373-84-1)安全吗?
丙二酸丁酯乙酯属于易燃物质,具有一定的毒性。在操作时应佩戴防护眼镜和手套,避免接触皮肤和眼睛。储存时应远离热源和火源,避免阳光直射,以减少火灾和爆炸的风险。
2-碘-3-甲基吡嗪(CAS号:58139-08-5)的市场或研究趋势如何?
2-碘-3-甲基吡嗪作为一种特殊结构的化合物,目前在工业和学术研究中的应用相对有限。然而,随着对特定化学结构及其潜在应用的深入研究,预计未来可能在农药、医药等领...
千层纸素A-7-0-β-D-葡萄糖醛酸苷甲酯(CAS号:82475-01-2)的物理化学性质是什么?
千层纸素A-7-0-β-D-葡萄糖醛酸苷甲酯是一种白色结晶固体,分子量为616.27 g/mol。该化合物在水中溶解度较低,在有机溶剂中溶解度较高。其反应活性主...
什么是7-苄基-4,7-二氮杂螺[2.5]辛烷(CAS号:1222106-45-7)?
7-苄基-4,7-二氮杂螺[2.5]辛烷是一种有机化合物,其结构由一个环状的7-苄基-4,7-二氮杂螺环和一个苯基组成。该化合物的分子式为C14H16N2。它具...
在合成中是否有丁酰胺酸甲酯(CAS号:53171-39-4)的替代品?
丁酰胺酸甲酯的合成中可能的替代品包括其他氨基酸衍生物,如乙酰胺酸甲酯或丙酰胺酸甲酯。这些替代品在某些合成路线中可能更为便利或成本更低。
来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














