Flexible multipole models for hydrogen fluoride
Literature Information
Matthew P. Hodges, Richard J. Wheatley
We use the distributed multipole analysis method to analyse the charge density of the hydrogen fluoride molecule, including variation of the HF bond length, and taking into consideration the level of theory, the basis set, and the number of sites used. We also examine the effects of truncating the dimer electrostatic interactions at charge–charge, quadrupole–quadrupole and all interactions up to r−5 dependence in the intermolecular site–site separations. We assess the accuracy of these approximations using both the calculated multipoles and multipoles described by polynomial functions of the bond stretching coordinate. We consider two ranges of the HF bond length, one of which should be suitable for calculations of structures and energetics of hydrogen fluoride clusters, and the other for dynamical calculations on the same systems.
Recommended Journals

Chemistry Education Research and Practice

Drug Discovery Today

Organic Process Research & Development

Russian Journal of Coordination Chemistry

Journal of Saudi Chemical Society

Russian Journal of Bioorganic Chemistry

New Journal of Chemistry

Chemical Communications

Nature Medicine

Russian Journal of Applied Chemistry
Related Literature
Hyperspectral images: a qualitative approach to evaluate the chemical profile distribution of Ca, K, Mg, Na and P in edible seeds employing laser-induced breakdown spectroscopy
Raimundo R. Gamela, Marco A. Sperança, Daniel F. Andrade, Edenir R. Pereira-Filho
DOI: 10.1039/C9AY01916B
A sensitive lanthanide label array method for rapid fingerprint analysis of plant polyphenols based on time-resolved luminescence
Iqbal Bin Imran
DOI: 10.1039/C9AY01067J
Determination of membrane capacitance and cytoplasm conductivity by simultaneous electrorotation
Masato Suzuki, Satoshi Arimoto, Tsuguhiro Korenaga, Tomoyuki Yasukawa
DOI: 10.1039/D0AN00100G
Au@SiO2 core–shell nanoparticles for laser desorption/ionization time of flight mass spectrometry
Xiaoqing Zhu, Lianglan Wu, Divyesh C. Mungra, Sijing Xia, Jin Zhu
DOI: 10.1039/C2AN35074B
Flow-through PCR on a 3D qiandu-shaped polydimethylsiloxane (PDMS) microdevice employing a single heater: toward microscale multiplex PCR
Wenming Wu, Kieu The Loan Trinh, Nae Yoon Lee
DOI: 10.1039/C2AN35077G
A dual-mode biosensor combining transition metal carbonyl-based SERS and a colorimetric readout for thiol detection
Duo Lin, Jiahui Zhou, Yun Yu, Weiwei Chen, Pei-Hsuan Liao, Hao Huang, Kien Voon Kong
DOI: 10.1039/C9AY01466G
Highly sensitive determination of aminoglycoside residues in food by sheathless CE-ESI-MS/MS
Yue Yu, Ying Liu, Wentao Wang, Yanbo Jia, Guiping Zhao, Xinxiang Zhang, Hongxu Chen, Yinglin Zhou
DOI: 10.1039/C9AY01728C
Optimization of sensors based on encapsulated algae for pesticide detection in water
Víctor Oestreicher, Mercedes Perullini, Sara A. Bilmes, Matías Jobbágy, Sophie Dulhoste, Rémy Bayard, Claude Durrieu
DOI: 10.1039/C9AY02145K
Investigation of the mechanical effects of targeted drugs on cancerous cells based on atomic force microscopy
Jiajing Zhu, Yanling Tian, Xianping Liu
DOI: 10.1039/D1AY00649E
You might also like
How is Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) typically synthesized?
Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) can be synth...
What regulatory guidelines apply to 5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2)?
5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2) is subject to various regula...
What are the physical and chemical properties of (1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid (CAS: 223418-73-3)?
(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid is a white...
How should waste containing Sulfocostunolide A (CAS: 1016983-51-9) be handled?
Waste containing Sulfocostunolide A (CAS: 1016983-51-9) should be handled with c...
What precautions should be taken when handling Murraxocin (CAS: 88478-44-8)?
When handling Murraxocin (CAS: 88478-44-8), ensure proper personal protective eq...
What are the physical and chemical properties of Formvar (CAS: 63148-64-1)?
Formvar (CAS: 63148-64-1) is an alkyd resin characterized by a high molecular we...
Is (S)-4-benzyl-2-((benzyloxy)methyl)morpholine (CAS: 205242-66-6) safe?
(S)-4-benzyl-2-((benzyloxy)methyl)morpholine is generally safe when handled with...
What industries use Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3)?
Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3) is p...
Is 2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) safe?
2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) is generally con...
How is 3-(4-Bromophenyl)-2-methylpropanoic acid (CAS: 66735-01-1) typically synthesized?
3-(4-Bromophenyl)-2-methylpropanoic acid is synthesized through a multi-step pro...
Source Journal
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.




