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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 96, 1999 - Issue 4
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Original Articles

The dissociation energies of He2, HeH, and ArH: A bond function study

Harry Partridge NASA Ames Research Center, Moffett Field, CA, USA
&
Charles W. Bauschlicher JR. NASA Ames Research Center, Moffett Field, CA, USA
Pages 705-710 | Published online: 04 Mar 2011

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Robert A. Shaw & J. Grant Hill. (2018) Midbond basis functions for weakly bound complexes. Molecular Physics 116:11, pages 1460-1470.
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Fu-Ming Tao. (2001) Bond functions, basis set superposition errors and other practical issues with ab initio calculations of intermolecular potentials. International Reviews in Physical Chemistry 20:4, pages 617-643.
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ROBERTJ. GDANITZ. (2001) Accurately solving the electronic Schrödinger equation of atoms and molecules using explicitly correlated (r12-)MR-CI. VI. The helium dimer (He2) revisited. Molecular Physics 99:11, pages 923-930.
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PETERR. BUTLER & ANDREWM. ELLIS. (2001) Application of the Truhlar basis set extrapolation procedure to ab initio calculations on van der Waals complexes. Molecular Physics 99:6, pages 525-529.
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Bogdan Rutskoy, Georgiy Ozerov & Dmitry Bezrukov. (2024) The Role of Bond Functions in Describing Intermolecular Electron Correlation for Van der Waals Dimers: A Study of (CH4)2 and Ne2. International Journal of Molecular Sciences 25:3, pages 1472.
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Stefano Racioppi, Maosheng Miao & Eva Zurek. (2023) Intercalating Helium into A-Site Vacant Perovskites. Chemistry of Materials.
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Krzysztof Szalewicz, Wojciech Cencek, Bogumił Jeziorski, Konrad Patkowski & Michał Przybytek. 2023. Polish Quantum Chemistry from Kołos to Now. Polish Quantum Chemistry from Kołos to Now 231 262 .
Dines ChristenDines Christen. 2021. Molecular Constants Mostly from Microwave, Molecular Beam, and Sub-Doppler Laser Spectroscopy. Molecular Constants Mostly from Microwave, Molecular Beam, and Sub-Doppler Laser Spectroscopy 269 275 .
M. Merced Montero-Campillo, Otilia Mó, Manuel Yáñez, Ibon Alkorta & José Elguero. 2019. Computational Chemistry. Computational Chemistry 73 121 .
Evangelos Miliordos & Katharine L. C. Hunt. (2018) Dependence of the multipole moments, static polarizabilities, and static hyperpolarizabilities of the hydrogen molecule on the H–H separation in the ground singlet state. The Journal of Chemical Physics 149:23.
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Alexander A. Medvedev, Vladimir V. Meshkov, Andrey V. Stolyarov & Michael C. Heaven. (2018) Ab initio interatomic potentials and transport properties of alkali metal (M = Rb and Cs)–rare gas (Rg = He, Ne, Ar, Kr, and Xe) media . Physical Chemistry Chemical Physics 20:40, pages 25974-25982.
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Song Li, Yanli Zhai, Peng Chen, Ning Wang, Shanjun Chen & Rui Zheng. (2018) Ab initio investigations of the binary complexes Rg-IBr (Rg = He, Ne, Ar, Kr, Xe). Journal of Quantitative Spectroscopy and Radiative Transfer 208, pages 29-38.
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Leonid Shirkov & Vladimir Sladek. (2017) Benchmark CCSD-SAPT study of rare gas dimers with comparison to MP-SAPT and DFT-SAPT. The Journal of Chemical Physics 147:17.
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Elena A. Pazyuk, Elena I. Revina & Andrey V. Stolyarov. (2016) Ab initio and long-range studies of the electronic transition dipole moments among the low-lying states of Rb2 and Cs2 molecules. Journal of Quantitative Spectroscopy and Radiative Transfer 177, pages 283-290.
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Elena A. Pazyuk, Elena I. Revina & Andrey V. Stolyarov. (2015) Theoretical study of spin–orbit and Coriolis coupling among the low-lying states of Rb2 and Cs2. Chemical Physics 462, pages 51-56.
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P. Kowalczyk, W. Jastrzebski, J. Szczepkowski, E. A. Pazyuk & A. V. Stolyarov. (2015) Direct coupled-channels deperturbation analysis of the A1Σ+ ∼ b3Π complex in LiCs with experimental accuracy. The Journal of Chemical Physics 142:23.
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Aude Simon, Christophe Iftner, Joëlle Mascetti & Fernand Spiegelman. (2015) Water Clusters in an Argon Matrix: Infrared Spectra from Molecular Dynamics Simulations with a Self-Consistent Charge Density Functional-Based Tight Binding/Force-Field Potential. The Journal of Physical Chemistry A 119:11, pages 2449-2467.
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Christophe Iftner, Aude Simon, Kseniia Korchagina, Mathias Rapacioli & Fernand Spiegelman. (2014) A density functional tight binding/force field approach to the interaction of molecules with rare gas clusters: Application to (C6H6)+/0Ar n clusters . The Journal of Chemical Physics 140:3.
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Ł. M. Mentel & E. J. Baerends. (2013) Can the Counterpoise Correction for Basis Set Superposition Effect Be Justified?. Journal of Chemical Theory and Computation 10:1, pages 252-267.
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Konrad Patkowski. (2012) On the accuracy of explicitly correlated coupled-cluster interaction energies — have orbital results been beaten yet?. The Journal of Chemical Physics 137:3.
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Wojciech Skomorowski, Filip Pawłowski, Christiane P. Koch & Robert Moszynski. (2012) Rovibrational dynamics of the strontium molecule in the ${\rm A}\sideset{^1}{_{u}^{+}}{\Sigma}$AΣu+1, c3Π u , and ${\rm a}\sideset{^3}{_{u}^{+}}{\Sigma}$aΣu+3 manifold from state-of-the-art ab initio calculations . The Journal of Chemical Physics 136:19.
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Wojciech Skomorowski, Filip Pawłowski, Tatiana Korona, Robert Moszynski, Piotr S. Żuchowski & Jeremy M. Hutson. (2011) Interaction between LiH molecule and Li atom from state-of-the-art electronic structure calculations. The Journal of Chemical Physics 134:11.
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Konrad Patkowski & Krzysztof Szalewicz. (2010) Argon pair potential at basis set and excitation limits. The Journal of Chemical Physics 133:9.
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Vincent Brites, Otto Dopfer & Majdi Hochlaf. (2008) Theoretical Spectroscopy of the N 2 HAr + Complex . The Journal of Physical Chemistry A 112:44, pages 11283-11290.
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Konrad Patkowski, Wojciech Cencek, Małgorzata Jeziorska, Bogumił Jeziorski & Krzysztof Szalewicz. (2007) Accurate Pair Interaction Energies for Helium from Supermolecular Gaussian Geminal Calculations. The Journal of Physical Chemistry A 111:31, pages 7611-7623.
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Adam Kirrander, Mark S. Child & Andrey V. Stolyarov. (2006) Ab initio and quantum-defect calculations for the Rydberg states of ArH. Phys. Chem. Chem. Phys. 8:2, pages 247-255.
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Wojciech Cencek, Małgorzata Jeziorska, Robert Bukowski, Michał Jaszuński, Bogumił Jeziorski & Krzysztof Szalewicz. (2004) Helium Dimer Interaction Energies from Gaussian Geminal and Orbital Calculations. The Journal of Physical Chemistry A 108:15, pages 3211-3224.
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Timothy J. Giese & Darrin M. York. (2004) Design and application of a multicoefficient correlation method for dispersion interactions. The Journal of Chemical Physics 120:2, pages 590-602.
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Michał Przybytek, Konrad Patkowski & Bogumił Jeziorski. (2004) Convergence Behavior of Symmetry-Adapted Perturbation Expansions for Excited States. A Model Study of Interactions Involving a Triplet Helium Atom. Collection of Czechoslovak Chemical Communications 69:1, pages 141-176.
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Massimo Mella & James B. Anderson. (2003) Intermolecular forces and fixed-node diffusion Monte Carlo: A brute force test of accuracies for He2 and He–LiH. The Journal of Chemical Physics 119:16, pages 8225-8228.
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Robert J Hinde. (2003) Mg–He and Ca–He van der Waals interactions: approaching the Born–Oppenheimer limit. Journal of Physics B: Atomic, Molecular and Optical Physics 36:14, pages 3119-3128.
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Yasuyuki Aratono, Kazunari Iguchi, Kenji Okuno & Takayuki Kumada. (2003) Influence of Superfluidity on Recombination Reactions of H + T → HT and T + T → T 2 in 3 He− 4 He Quantum Media under Saturated Vapor Pressure at 1.6 K . The Journal of Physical Chemistry A 107:19, pages 3741-3746.
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Małgorzata Jeziorska, Robert Bukowski, Wojciech Cencek, Michał Jaszuński, Bogumił Jeziorski & Krzysztof Szalewicz. (2003) On the Performance of Bond Functions and Basis Set Extrapolation Techniques in High-Accuracy Calculations of Interatomic Potentials. A Helium Dimer Study. Collection of Czechoslovak Chemical Communications 68:3, pages 463-488.
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Jacek Rychlewski & Jacek Komasa. 2003. Explicitly Correlated Wave Functions in Chemistry and Physics. Explicitly Correlated Wave Functions in Chemistry and Physics 91 147 .
John N. Murrell, Timothy G. Wright & S. Danko Bosanac. (2002) A search for bound levels of the van der waals molecules: H2(a3Σu+), HeH(X2Σ+), LiH(a3Σ+) and LiHe(X2Σ+). Journal of Molecular Structure: THEOCHEM 591:1-3, pages 1-9.
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Toshiyuki Takayanagi & Akira Wada. (2001) Spin-orbit branching in the collision-induced dissociation reaction of He(1S)+HF(X 1Σ+)→He(1S)+H(2S1/2)+F(2P3/2,1/2). The Journal of Chemical Physics 115:14, pages 6385-6393.
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Harry Partridge, James R. Stallcop & Eugene Levin. (2001) Potential energy curves and transport properties for the interaction of He with other ground-state atoms. The Journal of Chemical Physics 115:14, pages 6471-6488.
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James B. Anderson. (2001) An exact quantum Monte Carlo calculation of the helium–helium intermolecular potential. II. The Journal of Chemical Physics 115:10, pages 4546-4548.
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James R. Stallcop, Harry Partridge & Eugene Levin. (2001) Effective potential energies and transport cross sections for atom-molecule interactions of nitrogen and oxygen. Physical Review A 64:4.
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Jacek Komasa. (2001) Exponentially correlated Gaussian functions in variational calculations. Momentum space properties of the ground state helium dimer. The Journal of Chemical Physics 115:1, pages 158-165.
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James Stallcop, Harry Partridge & Eugene Levin. (2000) Effective potential energies and transport cross sections for interactions of hydrogen and nitrogen. Physical Review A 62:6.
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Jean-Marc Bomont, Jean-Louis Bretonnet, Till Pfleiderer & Helmut Bertagnolli. (2000) Structural and thermodynamic description of supercritical argon with ab initio potentials . The Journal of Chemical Physics 113:16, pages 6815-6821.
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James R. Stallcop, Harry Partridge, Atul Pradhan & Eugene Levin. (2000) Potential Energies and Collision Integrals for Interactions of Carbon and Nitrogen Atoms. Journal of Thermophysics and Heat Transfer 14:4, pages 480-488.
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Jacek Komasa. (2000) Exponentially correlated Gaussian functions in variational calculations: Quadrupole moment for the ground state of helium dimer. The Journal of Chemical Physics 112:16, pages 7075-7079.
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Rafał R. Toczyłowski & Sławomir M. Cybulski. (2000) An ab initio study of the potential energy surface and spectrum of Ar–CO . The Journal of Chemical Physics 112:10, pages 4604-4612.
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Sławomir M. Cybulski & Rafał R. Toczyłowski. (1999) Ground state potential energy curves for He2, Ne2, Ar2, He–Ne, He–Ar, and Ne–Ar: A coupled-cluster study. The Journal of Chemical Physics 111:23, pages 10520-10528.
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Fu-Ming Tao. (1999) Ab initio calculation of the interaction potential for the krypton dimer: The use of bond function basis sets . The Journal of Chemical Physics 111:6, pages 2407-2413.
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Toshishige Yamada, Charles W. Bauschlicher & Harry Partridge. (1999) Substrate for atomic chain electronics. Physical Review B 59:23, pages 15430-15436.
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Jan M. L. Martin. 1999. Energetics of Stable Molecules and Reactive Intermediates. Energetics of Stable Molecules and Reactive Intermediates 373 415 .

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