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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 60, 1987 - Issue 3
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Original Articles

On the relation of dispersion to induction energies, and to their damping functions

Ion-atom potentials: the X2Σg+ and 1 2Σu+ states of H2+

A.J.C. Varandas Departmento de Química, Universidade de Coimbra, 3049, Coimbra Codex, Portugal
Pages 527-539 | Received 08 Mar 1985, Accepted 06 Sep 1986, Published online: 23 Aug 2006

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Lulu Zhang, Daguang Yue, Juan Zhao, Yuzhi Song & Qingtian Meng. (2020) Potential energy curves, spectroscopic constants, and vibrational energy levels of CS+(X2Σ+/A2Π). Molecular Physics 118:2.
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M. BOGGIO-PASQUA, A.I. VORONIN, PH. HALVICK, J.-C. RAYEZ & A. J. C. VARANDAS. (2000) Coupled ab initio potential energy surfaces for the two lowest 2A′ electronic states of the C2H molecule. Molecular Physics 98:23, pages 1925-1938.
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A. J. C. VARANDAS & H. G. YU. (1997) Double many-body expansion potential energy surface for ground-state HO3 . Molecular Physics 91:2, pages 301-318.
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A.J.C. Varandas & A.I. Voronin. (1995) Towards a double many-body expansion method for multivalued potential energy surfaces. Molecular Physics 85:3, pages 497-526.
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RichardJ. Wheatley & WilliamJ. Meath. (1993) Dispersion energy damping functions, and their relative scale with interatomic separation, for (H, He, Li)-(H, He, Li) interactions. Molecular Physics 80:1, pages 25-54.
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Articles from other publishers (59)

V. C. Mota, P. J. S. B. Caridade, A. J. C. Varandas & B. R. L. Galvão. (2022) Quasiclassical Trajectory Study of the Si + SH Reaction on an Accurate Double Many-Body Expansion Potential Energy Surface. The Journal of Physical Chemistry A 126:22, pages 3555-3568.
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V. C. Mota, B. R. L. Galvão, D. V. B. Coura & A. J. C. Varandas. (2020) Accurate Potential Energy Surface for Quartet State HN 2 and Interplay of N( 4 S ) + NH( X̃ 3 Σ – ) versus H + N 2 ( A 3 Σ u + ) Reactions . The Journal of Physical Chemistry A 124:5, pages 781-789.
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C. E. M. Gonçalves, B. R. L. Galvão, V. C. Mota, J. P. Braga & A. J. C. Varandas. (2018) Accurate Explicit-Correlation-MRCI-Based DMBE Potential-Energy Surface for Ground-State CNO. The Journal of Physical Chemistry A 122:16, pages 4198-4207.
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Xiaowei Sheng, Shifeng Qian & Fengfei Hu. (2017) An analytical formula For He-Ne Van der Waals potential without any adjustable parameters. Chemical Physics 491, pages 56-60.
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Lu-Lu Zhang, Yu-Zhi Song, Shou-Bao Gao, Yuan Zhang & Qing-Tian Meng. (2016) Accurate double many-body expansion potential energy surface of HS 2 A 2 A′) by scaling the external correlation . Chinese Physics B 25:5, pages 053101.
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C. M. R. Rocha & A. J. C. Varandas. (2015) Accurate ab initio -based double many-body expansion potential energy surface for the adiabatic ground-state of the C3 radical including combined Jahn-Teller plus pseudo-Jahn-Teller interactions . The Journal of Chemical Physics 143:7.
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Jing Li & António J. C. Varandas. (2014) Accurate double many-body expansion potential energy surface for the 21 A ′ state of $\rm N_2O$N2O . The Journal of Chemical Physics 141:8.
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O. B. M. Teixeira, V. C. Mota, J. M. Garcia de la Vega & A. J. C. Varandas. (2014) Single-Sheeted Double Many-Body Expansion Potential Energy Surface for Ground-State ClO 2 . The Journal of Physical Chemistry A 118:26, pages 4851-4862.
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Yu-Zhi Song, Yong-Qing Li, Shou-Bao Gao & Qing-Tian Meng. (2014) Accurate ab initio-based DMBE potential energy surface for HLi2(X  2A′) via scaling of the external correlation. The European Physical Journal D 68:1.
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A. J. C. Varandas. (2013) Accurate Determination of the Reaction Course in HY 2 ⇌ Y + YH (Y = O, S): Detailed Analysis of the Covalent- to Hydrogen-Bonding Transition . The Journal of Physical Chemistry A 117:32, pages 7393-7407.
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Jing Li & António J. C. Varandas. (2012) Accurate ab-Initio-Based Single-Sheeted DMBE Potential-Energy Surface for Ground-State N 2 O . The Journal of Physical Chemistry A 116:18, pages 4646-4656.
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S. Srivastava, N. Sathyamurthy & A.J.C. Varandas. (2012) An accurate ab initio potential energy curve and the vibrational bound states of state of. Chemical Physics 398, pages 160-167.
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V. C. Mota, P. J. S. B. Caridade & A. J. C. Varandas. (2012) Ab Initio-Based Global Double Many-Body Expansion Potential Energy Surface for the First 2 A″ Electronic State of NO 2 . The Journal of Physical Chemistry A 116:11, pages 3023-3034.
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A. J. C. Varandas. (2012) Ab Initio Treatment of Bond-Breaking Reactions: Accurate Course of HO 3 Dissociation and Revisit to Isomerization . Journal of Chemical Theory and Computation 8:2, pages 428-441.
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S. Joseph & A. J. C. Varandas. (2010) Ab initio Based DMBE Potential Energy Surface for the Ground Electronic State of the C 2 H Molecule . The Journal of Physical Chemistry A 114:7, pages 2655-2664.
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Y. Z. Song, P. J. S. B. Caridade & A. J. C. Varandas. (2009) Potential Energy Surface for Ground-State H 2 S via Scaling of the External Correlation, Comparison with Extrapolation to Complete Basis Set Limit, and Use in Reaction Dynamics . The Journal of Physical Chemistry A 113:32, pages 9213-9219.
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S. Joseph & A. J. C. Varandas. (2009) Accurate Double Many-Body Expansion Potential Energy Surface for the Lowest Singlet State of Methylene. The Journal of Physical Chemistry A 113:16, pages 4175-4183.
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Y. Z. Song & A. J. C. Varandas. (2009) Accurate ab initio double many-body expansion potential energy surface for ground-state H2S by extrapolation to the complete basis set limit . The Journal of Chemical Physics 130:13.
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A.J.C. Varandas. (2008) An ab initio study of the interaction between He and C36 with extrapolation to the one electron basis set limit. Chemical Physics Letters 463:1-3, pages 225-229.
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Vinícius C. Mota & António J. C. Varandas. (2008) HN 2 ( 2 A ‘) Electronic Manifold. II. Ab Initio Based Double-Sheeted DMBE Potential Energy Surface via a Global Diabatization Angle . The Journal of Physical Chemistry A 112:16, pages 3768-3786.
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Erik Abrahamsson, Stefan Andersson, Nikola Marković & Gunnar Nyman. (2008) A new reaction path for the C + NO reaction: dynamics on the 4A″ potential-energy surface. Physical Chemistry Chemical Physics 10:30, pages 4400.
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Luís P. Viegas, Alexander Alijah & António J. C. Varandas. (2007) Accurate ab initio based multisheeted double many-body expansion potential energy surface for the three lowest electronic singlet states of H3+ . The Journal of Chemical Physics 126:7.
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A. J. C. Varandas & S. P. J. Rodrigues. (2005) New Double Many-Body Expansion Potential Energy Surface for Ground-State HCN from a Multiproperty Fit to Accurate ab Initio Energies and Rovibrational Calculations. The Journal of Physical Chemistry A 110:2, pages 485-493.
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Tiao Xie & Joel M. Bowman. (2005) Quantum inelastic scattering study of isotope effects in ozone stabilization dynamics. Chemical Physics Letters 412:1-3, pages 131-134.
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António J.C. Varandas, Alexander Alijah & Mihail Cernei. (2005) A novel accurate representation of a double-valued potential energy surface by the DMBE method. Application to triplet H3+(). Chemical Physics 308:3, pages 285-295.
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Emilio Martı́nez-Núñez, Saulo A. Vázquez & Jorge M. C. Marques. (2004) Quasiclassical trajectory study of the collision-induced dissociation of CH3SH++Ar. The Journal of Chemical Physics 121:6, pages 2571-2577.
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Luis P. Viegas, Mihail Cernei, Alexander Alijah & António J. C. Varandas. (2004) Accurate double many-body expansion potential energy surface for triplet H3+. II. The upper adiabatic sheet (2 3A′). The Journal of Chemical Physics 120:1, pages 253-259.
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L. A. Poveda & A. J. C. Varandas. (2003) Accurate Single-Valued Double Many-Body Expansion Potential Energy Surface for Ground-State HN 2 . The Journal of Physical Chemistry A 107:39, pages 7923-7930.
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Mihail Cernei, Alexander Alijah & António J. C. Varandas. (2003) Accurate double many-body expansion potential energy surface for triplet H3+. I. The lowest adiabatic sheet (a3Σu+). The Journal of Chemical Physics 118:6, pages 2637-2646.
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Wazir-ul H. Ansari & António J. C. Varandas. (2002) Six-Dimensional Energy-Switching Potential Energy Surface for HeHCN. The Journal of Physical Chemistry A 106:40, pages 9338-9344.
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David Charlo & David C. Clary. (2002) Quantum-mechanical calculations on termolecular association reactions XY+Z+M→XYZ+M: Application to ozone formation. The Journal of Chemical Physics 117:4, pages 1660-1672.
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A.J.C. Varandas & S.P.J. Rodrigues. (2002) A realistic double many-body expansion potential energy surface for from a multiproperty fit to accurate ab initio energies and vibrational levels. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 58:4, pages 629-647.
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S. P. J. Rodrigues, J. A. Sabín & A. J. C. Varandas. (2001) Single-Valued Double Many-Body Expansion Potential Energy Surface of Ground-State SO 2 . The Journal of Physical Chemistry A 106:3, pages 556-562.
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I BorgesJr.Jr., P.J.S.B Caridade & A.J.C Varandas. (2001) Potential Energy Curves for X1Σ+ and A1Π States of CO: The A1Π(v′=1–23)←X1Σ+(v″=0, 1) Transitions. Journal of Molecular Spectroscopy 209:1, pages 24-29.
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E. Martínez-Núñez & A. J. C. Varandas. (2001) Single-Valued DMBE Potential Energy Surface for HSO:  A Distributed n -Body Polynomial Approach . The Journal of Physical Chemistry A 105:24, pages 5923-5932.
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M. Boggio-Pasqua, A.I. Voronin, Ph. Halvick & J.-C. Rayez. (2000) Analytical representations of high level ab initio potential energy curves of the C 2 molecule. Journal of Molecular Structure: THEOCHEM 531:1-3, pages 159-167.
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A. Peña-Gallego, P. E. Abreu & A. J. C. Varandas. (2000) MRCI Calculation, Scaling of the External Correlation, and Modeling of Potential Energy Curves for HCl and OCl. The Journal of Physical Chemistry A 104:26, pages 6241-6246.
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A.J.C. Varandas, S.P.J. Rodrigues & P.A.J. Gomes. (1998) Energy switching potential energy surfaces and spectra of the van der Waals modes for the ArHCN molecule. Chemical Physics Letters 297:5-6, pages 458-466.
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P. Jimeno, A.I. Voronin & A.J.C. Varandas. (1998) Ab InitioMRCI Calculation and Modeling of theA1ΠPotential Energy Curve of CO. Journal of Molecular Spectroscopy 192:1, pages 86-90.
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S. P. J. Rodrigues & A. J. C. Varandas. (1998) Dynamics Study of the Reaction Ar + HCN → Ar + H + CN. The Journal of Physical Chemistry A 102:31, pages 6266-6273.
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A. J. C. Varandas. (1997) Energy switching approach to potential surfaces. II. Two-valued function for the water molecule. The Journal of Chemical Physics 107:3, pages 867-878.
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A. J. C. Varandas & S. P. J. Rodrigues. (1997) Double many-body expansion potential energy surface for ground-state HCN based on realistic long range forces and accurate ab initio calculations . The Journal of Chemical Physics 106:23, pages 9647-9658.
Crossref
A.J. C. VARANDAS & H.G. YU. (1997) Double many-body expansion potential energy surface for ground-state HO3. Molecular Physics 91:2, pages 301-318.
Crossref
P. Jimeno, J. C. Rayez, P. E. Abreu & A. J. C. Varandas. (1997) Toward a Single-Valued DMBE Potential Energy Surface for CHNO( 3 A). 1. Diatomic Fragments . The Journal of Physical Chemistry A 101:26, pages 4828-4834.
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A. J. C. Varandas. (1996) Energy switching approach to potential surfaces: An accurate single-valued function for the water molecule. The Journal of Chemical Physics 105:9, pages 3524-3531.
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Richard J. Wheatley & William J. Meath. (1996) Dispersion and induction energy damping functions, and their scale with interspecies distance, for the interaction of H− with H, He and Li atoms. Chemical Physics 203:2, pages 209-221.
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A.J.C. Varandas, A.A.C.C. Pais, J.M.C. Marques & W. Wang. (1996) On the chaperon mechanism for association rate constants: the formation of HO2 and O3. Chemical Physics Letters 249:3-4, pages 264-271.
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A.J.C. Varandas & S.P.J. Rodrigues. (1995) Internuclear dependence of static dipole polarizability in diatomic molecules. Chemical Physics Letters 245:1, pages 66-74.
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Ashok K. Dham, A.R. Allnatt, A. Koide & William J. Meath. (1995) Representations of dispersion energy damping functions for interactions of closed shell atoms and molecules. Chemical Physics 196:1-2, pages 81-99.
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A.J.C. Varandas & A.I. Voronin. (1995) Calculation of the asymptotic interaction and modelling of the potential energy curves of OH and OH+. Chemical Physics 194:1, pages 91-100.
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A.J.C. Varandas & A.I. Voronin. (1994) Analytical potential energy surfaces for alkali dihalide molecules based on the diatomics-in-molecules formalism. Application to LiF2. Chemical Physics Letters 227:1-2, pages 133-142.
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Richard J. Wheatley & William J. Meath. (1994) Induction and dispersion damping functions, and their relative scale with interspecies distance, for (H+, He+, Li+)-(H, He, Li) interactions. Chemical Physics 179:3, pages 341-364.
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Robert Moszynski, Bogumił Jeziorski & Krzysztof Szalewicz. (1992) Many-body symmetry-adapted perturbation theory study of the He⋯F− interaction. Chemical Physics 166:3, pages 329-339.
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A.J.C. Varandas. (1992) A new formulation of three-body dynamical correlation energy for explicit potential functions. Chemical Physics Letters 194:4-6, pages 333-340.
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A. J. C. Varandas & A. A. C. C. Pais. 1991. Theoretical and Computational Models for Organic Chemistry. Theoretical and Computational Models for Organic Chemistry 55 78 .
A.J.C. Varandas. (1988) Double many-body expansion of molecular potential energy functions and the role of long-range forces in the rates of chemical reactions. Journal of Molecular Structure: THEOCHEM 166, pages 59-74.
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R. Ahlrichs, H. J. Böhm, S. Brode, K. T. Tang & J. Peter Toennies. (1988) Interaction potentials for alkali ion–rare gas and halogen ion–rare gas systems. The Journal of Chemical Physics 88:10, pages 6290-6302.
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A. J. C. Varandas. 1988. Advances in Chemical Physics. Advances in Chemical Physics 255 338 .
A. J. C. Varandas. (2004) The double many‐body expansion of potential energy surfaces from interacting 2 S atoms . International Journal of Quantum Chemistry 32:5, pages 563-574.
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