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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 116, 2018 - Issue 1
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Research Articles

A relativistic coupled-cluster interaction potential and rovibrational constants for the xenon dimer

Paul JerabekCentre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study and the Institute for Natural and Mathematical Sciences, Massey University, Auckland, New ZealandView further author information
,
Odile SmitsCentre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study and the Institute for Natural and Mathematical Sciences, Massey University, Auckland, New ZealandView further author information
,
Elke PahlCentre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study and the Institute for Natural and Mathematical Sciences, Massey University, Auckland, New ZealandView further author information
&
Peter SchwerdtfegerCentre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study and the Institute for Natural and Mathematical Sciences, Massey University, Auckland, New ZealandCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0003-4845-686XView further author information
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Pages 1-8 | Received 16 May 2017, Accepted 19 Jul 2017, Published online: 03 Aug 2017

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Miaomiao Ma, Liren Liu, Hengjiang Zhu, Junzhe Lu & Guiping Tan. (2020) Structural evolution and ligand effects of (Au1L2), (Au2L3), and (Au3L4) [n = 1–3, L = SCH3,P(CH3)2,PH2,Cl] clusters. Molecular Simulation 46:1, pages 1-8.
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Articles from other publishers (17)

Lan Cheng. 2024. Comprehensive Computational Chemistry. Comprehensive Computational Chemistry 65 78 .
Leonid Shirkov & Vladimir Sladek. (2023) Ab initio relativistic potential energy surface with analytical long-range part of benzene-Rn complex and its application to intermolecular vibrations. Chemical Physics 565, pages 111756.
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Ya Gao, Bo Wang, Shiyu Hu, Tong Zhu & John Z. H. Zhang. (2022) An efficient method to predict protein thermostability in alanine mutation. Physical Chemistry Chemical Physics 24:48, pages 29629-29639.
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G.S. Denisov & I.G. Denisov. (2021) More about properties of Morse oscillator. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 262, pages 120111.
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Junzi Liu & Lan Cheng. (2021) Relativistic coupled‐cluster and equation‐of‐motion coupled‐cluster methods. WIREs Computational Molecular Science 11:6.
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Li Yang, Jiafeng Lu, Houyang Chen, Eli Ruckenstein, Yuanhang Qin, Tielin Wang, Wei Sun & Cunwen Wang. (2020) Screening and Improving Porous Materials for Ultradeep Desulfurization of Gasoline. Industrial & Engineering Chemistry Research 60:1, pages 604-613.
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Antony Burrows, Shaun Cooper, Elke Pahl & Peter Schwerdtfeger. (2020) Analytical methods for fast converging lattice sums for cubic and hexagonal close-packed structures. Journal of Mathematical Physics 61:12.
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Jan-Michael Mewes & Odile R. Smits. (2020) Accurate elemental boiling points from first principles. Physical Chemistry Chemical Physics 22:41, pages 24041-24050.
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Leonid Shirkov, Vladimir Sladek & Jan Makarewicz. (2020) Ab initio relativistic potential energy surfaces of benzene–Xe complex with application to intermolecular vibrations . The Journal of Chemical Physics 152:11.
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O. R. Smits, P. Jerabek, E. Pahl & P. Schwerdtfeger. (2020) First-principles melting of krypton and xenon based on many-body relativistic coupled-cluster interaction potentials. Physical Review B 101:10.
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Eliton Popovicz Seidel & Felipe Arretche. (2020) Positron scattering by the Ar2 and Xe2 dimers. The European Physical Journal D 74:2.
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Ryan J. Montes, Anthony J. C. Ladd & Jason E. Butler. (2019) Transverse migration and microfluidic concentration of DNA using Newtonian buffers. Biomicrofluidics 13:4.
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Paul Jerabek, Odile R. Smits, Jan-Michael Mewes, Kirk A. Peterson & Peter Schwerdtfeger. (2019) Solid Oganesson via a Many-Body Interaction Expansion Based on Relativistic Coupled-Cluster Theory and from Plane-Wave Relativistic Density Functional Theory. The Journal of Physical Chemistry A 123:19, pages 4201-4211.
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E. P. Seidel & F. Arretche. (2018) Rovibrational excitation of rare-gas dimers by electron impact. Physical Review A 98:5.
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Odile R. Smits, Paul Jerabek, Elke Pahl & Peter Schwerdtfeger. (2018) A Hundred-Year-Old Experiment Re-evaluated: Accurate Ab Initio Monte Carlo Simulations of the Melting of Radon. Angewandte Chemie International Edition 57:31, pages 9961-9964.
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Odile R. Smits, Paul Jerabek, Elke Pahl & Peter Schwerdtfeger. (2018) Ein hundert Jahre altes Experiment auf dem Prüfstand: hochgenaue Ab-Initio-Monte-Carlo-Schmelzsimulationen von Radon. Angewandte Chemie 130:31, pages 10109-10113.
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Lukas Trombach, Robert S. Hoy, David J. Wales & Peter Schwerdtfeger. (2018) From sticky-hard-sphere to Lennard-Jones-type clusters. Physical Review E 97:4.
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