Advanced search
Publication Cover
Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 45, 1982 - Issue 4
Submit an article Journal homepage
26
Views
63
CrossRef citations to date
0
Altmetric
Original Articles

A simple semi-empirical approach to the intermolecular potential of van der Waals systems

I. Isotropic interactions: application to the lowest triplet state of the alkali dimersFootnote†

The results of the present work were presented under the title ‘A simple, yet reliable, approach to the lowest triplet state of alkali diatoms’ at the 4th Annual Meeting of the Portuguese Chemical Society, Lisbon, April 1981.

A.J.C. Varandas Departamento de Química, Universidade de Coimbra, 3000, Coimbra, Portugal
&
J. Brandão Departamento de Química, Universidade de Coimbra, 3000, Coimbra, Portugal
Pages 857-875 | Received 20 Jul 1981, Accepted 28 Sep 1981, Published online: 22 Aug 2006

Citations (63)

Keep up to date with the latest research on this topic with citation updates for this article.

Subscribe to citation updates

Read on this site (15)

ASHOKK. DHAM & WILLIAMJ. MEATH. (2001) Exchange-Coulomb potential energy surfaces and related physical properties for Ne-N2 . Molecular Physics 99:12, pages 991-1004.
Read now
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.
Read now
A.J.C. Varandas & A.A.C.C. Pais. (1988) A realistic double many-body expansion (DMBE) potential energy surface for ground-state O3 from a multiproperty fit to ab initio calculations, and to experimental spectroscopic, inelastic scattering, and kinetic isotope thermal rate data. Molecular Physics 65:4, pages 843-860.
Read now
J.N. Murrell, N.M.R. Hassani & B. Hudson. (1987) Long-range electrostatic contributions to the many-body expansion of molecular potentials. Molecular Physics 60:6, pages 1343-1355.
Read now
PeterJ. Knowles & WilliamJ. Meath. (1987) A separable method for the calculation of dispersion and induction energy damping functions with applications to the dimers arising from He, Ne and HF. Molecular Physics 60:5, pages 1143-1158.
Read now
A.J.C. Varandas. (1987) On the relation of dispersion to induction energies, and to their damping functions. Molecular Physics 60:3, pages 527-539.
Read now
PeterJ. Knowles & WilliamJ. Meath. (1986) Non-expanded dispersion and induction energies, and damping functions, for molecular interactions with application to HF-He. Molecular Physics 59:5, pages 965-984.
Read now
A.J.C. Varandas, V.M.F. Morais & A.A.C.C. Pais. (1986) Semiempirical valence bond potential energy surfaces for the alkali trimers. Molecular Physics 58:2, pages 285-297.
Read now
A.J.C. Varandas & J. Brandão. (1986) A double many-body expansion of molecular potential energy functions. Molecular Physics 57:2, pages 387-414.
Read now
A.J.C. Varandas. (1984) A double many-body expansion of molecular potential energy functions. Molecular Physics 53:6, pages 1303-1325.
Read now
C. Douketis, J.M. Hutson, B.J. Orr & G. Scoles. (1984) Anisotropic intermolecular forces from Hartree-Fock plus damped dispersion (HFD) calculations. Molecular Physics 52:4, pages 763-781.
Read now
WilliamJ. Meath & R.A. Aziz. (1984) On the importance and problems in the construction of many-body potentials. Molecular Physics 52:1, pages 225-243.
Read now
Giuseppe Figari, Gian Franco Musso & Valerio Magnasco. (1983) London dispersion coefficients from static multipole polarizabilities. Molecular Physics 50:5, pages 1173-1187.
Read now
A.J.C. Varandas. (1983) Explicit three-body non-additive triple-dipole dispersion energy term including charge-overlap effects. Molecular Physics 49:4, pages 817-828.
Read now
A.J.C. Varandas & V.M.F. Morais. (1982) Semi-empirical valence bond potential energy surfaces for homonuelear alkali trimers. Molecular Physics 47:5, pages 1241-1251.
Read now

Articles from other publishers (48)

Humam B. Ghassib, Ahmad M. Alkurdi & Ayman S. Sandouqa. (2023) Scattering- and Binding Properties of Two 133Cs Atoms in Free Space and in an Ultracold, Low-Dense 133Cs Vapor. Journal of Low Temperature Physics 213:1-2, pages 1-27.
Crossref
Judith P. Araújo & Maikel Y. Ballester. (2021) A comparative review of 50 analytical representation of potential energy interaction for diatomic systems: 100 years of history. International Journal of Quantum Chemistry 121:24.
Crossref
Orion Ciftja. (2020) Results for the ground state energy of a finite system of dipoles in a one-dimensional crystal lattice. Results in Physics 17, pages 103178.
Crossref
Shalki Choudhary & Om Silakari. (2019) hCES1 and hCES2 mediated activation of epalrestat-antioxidant mutual prodrugs: Unwinding the hydrolytic mechanism using in silico approaches. Journal of Molecular Graphics and Modelling 91, pages 148-163.
Crossref
Daniela V. Coelho & João Brandão. (2017) A full dimensional potential for H 2 O 2 (X 1 A) covering all dissociation channels . Physical Chemistry Chemical Physics 19:2, pages 1378-1388.
Crossref
Fabio L. Leite, Carolina C. Bueno, Alessandra L. Da Róz, Ervino C. Ziemath & Osvaldo N. OliveiraJr.Jr.. (2012) Theoretical Models for Surface Forces and Adhesion and Their Measurement Using Atomic Force Microscopy. International Journal of Molecular Sciences 13:12, pages 12773-12856.
Crossref
John A. Coxon & Todd C. Melville. (2006) Application of direct potential fitting to line position data for the and states of Li2. Journal of Molecular Spectroscopy 235:2, pages 235-247.
Crossref
A. G. Mozgovoi, V. N. Popov & L. R. Fokin. (2006) A new equation of state for rubidium vapors at temperatures up to 1600 K and pressures up to 4 MPa. High Temperature 44:1, pages 67-82.
Crossref
M.H. Ghatee & M. Sanchooli. (2003) Viscosity and thermal conductivity of cesium vapor at high temperatures. Fluid Phase Equilibria 214:2, pages 197-209.
Crossref
João Brandão & Carolina M. A. Rio. (2003) Double-valued potential energy surface for H2O derived from accurate ab initio data and including long-range interactions . The Journal of Chemical Physics 119:6, pages 3148-3159.
Crossref
João Brandão & Carolina M.A. Rio. (2003) Long-range interactions within the H2O molecule. Chemical Physics Letters 372:5-6, pages 866-872.
Crossref
M. Bouledroua & T. H. Zerguini. (2002) Self-diffusion properties of neutral monatomic alkali–metal plasmas. Physics of Plasmas 9:10, pages 4348-4353.
Crossref
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.
Crossref
M. H. Ghatee & M. Bahadori. (2001) New Thermodynamic Regularity for Cesium over the Whole Liquid Range. The Journal of Physical Chemistry B 105:45, pages 11256-11263.
Crossref
M.H. Ghatee & M. Sanchooli. (2001) Second virial coefficients of alkali metals from diatom fractions and assessment of ISM EOS by real data. Fluid Phase Equilibria 189:1-2, pages 63-83.
Crossref
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.
Crossref
Ralph Jaquet. 1999. Potential Energy Surfaces. Potential Energy Surfaces 97 175 .
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.
Crossref
U. Kleinekathöfer, K. T. Tang, J. P. Toennies & C. L. Yiu. (1997) Van der Waals potentials of He2, Ne2, and Ar2 with the exchange energy calculated by the surface integral method. The Journal of Chemical Physics 107:22, pages 9502-9513.
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
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.
Crossref
A. Laforgue, P. Guerin & S. Roszak. (1994) Determination of the correlation effects in molecules using the complete error potential. Theoretica Chimica Acta 88:2, pages 117-129.
Crossref
P. S. Fialho, J. M. N. A. Fareleira, M. L. V. Ramires & C. A. Nieto De Castro. (2010) Thermophysical Properties of Alkali Metal Vapours Part I.A — Prediction and Correlation of Transport Properties for Monatomic Systems. Berichte der Bunsengesellschaft für physikalische Chemie 97:11, pages 1487-1492.
Crossref
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.
Crossref
Mark Keil, Leslie J. Rawluk & Thomas W. Dingle. (1992) Anisotropic repulsive potential energy surfaces from Hartree–Fock calculations for HeCO2 and HeOCS. The Journal of Chemical Physics 96:9, pages 6621-6628.
Crossref
Gillian C. Lynch, Rozeanne Steckler, David W. Schwenke, Antonio J. C. Varandas, Donald G. Truhlar & Bruce C. Garrett. (1991) Use of scaled external correlation, a double many-body expansion, and variational transition state theory to calibrate a potential energy surface for FH2. The Journal of Chemical Physics 94:11, pages 7136-7149.
Crossref
William J. Meath & M. Koulis. (1991) On the construction and use of reliable two- and many-body interatomic and intermolecular potentials. Journal of Molecular Structure: THEOCHEM 226:1-2, pages 1-37.
Crossref
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 .
J P Braga & A J C Varandas. (1990) Quantum and semiclassical analysis of spin-change cross sections for the alkali diatomic molecules. Journal of Physics B: Atomic, Molecular and Optical Physics 23:18, pages 3113-3122.
Crossref
C. A. De Nieto Castro, J. M. N. A. Fareleira, P. M. Matias, M. L. V. Ramires, A. A. C. Canelas Pais & A. J. C. Varandas. (2010) Thermophysical Properties of Alkali Metal Vapours, Part I — Theoretical Calculation of the Properties of Monatomic Systems. Berichte der Bunsengesellschaft für physikalische Chemie 94:1, pages 53-59.
Crossref
A. J. C. Varandas. (1989) A semiempirical method for correcting configuration interaction potential energy surfaces. The Journal of Chemical Physics 90:8, pages 4379-4391.
Crossref
Mark Keil, Laurie J. Danielson, Udo Buck, Jens Schleusener, Friedrich Huisken & Thomas W. Dingle. (1988) The HeNe interatomic potential from multiproperty fits and Hartree–Fock calculations. The Journal of Chemical Physics 89:5, pages 2866-2880.
Crossref
J. Brandão, J.Dias Da Silva & A.J.C. Varandas. (1988) A realistic HFACE potential function for Kr2 (X1Σg+) from spectroscopic and thermophysical data. Journal of Molecular Structure: THEOCHEM 166, pages 187-192.
Crossref
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.
Crossref
A. J. C. Varandas. 1988. Advances in Chemical Physics. Advances in Chemical Physics 255 338 .
Béatrice Bussery, Yamina Achkar & Monique Aubert-Frécon. (1987) Long-range molecular states dissociating to the three or four lowest asymptotes for the ten heteronuclear diatomic alkali molecules. Chemical Physics 116:3, pages 319-338.
Crossref
J. N. Murrell, A. J. C. Varandas & J. Brand�o. (1987) The rational fraction representation of diatomic potentials. Theoretica Chimica Acta 71:6, pages 459-465.
Crossref
Antonio J. C. Varandas, Franklin B. Brown, C. Alden Mead, Donald G. Truhlar & Normand C. Blais. (1987) A double many-body expansion of the two lowest-energy potential surfaces and nonadiabatic coupling for H3. The Journal of Chemical Physics 86:11, pages 6258-6269.
Crossref
Robert J. Le Roy & Jeremy M. Hutson. (1987) Improved potential energy surfaces for the interaction of H2 with Ar, Kr, and Xe. The Journal of Chemical Physics 86:2, pages 837-853.
Crossref
Maciej Gutowski, Jacob Verbeek, Joop H. van Lenthe & Grzegorz Chałasiński. (1987) The impact of higher polarization functions of second-order dispersion energy. Partial wave expansion and damping phenomenon for He2. Chemical Physics 111:2, pages 271-283.
Crossref
A. J. C. Varandas. 1987. Structure and Dynamics of Weakly Bound Molecular Complexes. Structure and Dynamics of Weakly Bound Molecular Complexes 357 371 .
M. Fuchs & J. Peter Toennies. (1986) Scattering of highly vibrationally excited Li2 from He and Kr. The Journal of Chemical Physics 85:12, pages 7062-7076.
Crossref
B. Barakat, R. Bacis, F. Carrot, S. Churassy, P. Crozet, F. Martin & J. Verges. (1986) Extensive analysis of the X1Σ+g ground state of 7Li2 by laser-induced fluorescence Fourier transform spectrometry. Chemical Physics 102:1-2, pages 215-227.
Crossref
Peter J. Knowles & William J. Meath. (1986) Non-expanded dispersion energies and damping functions for Ar2 and Li2. Chemical Physics Letters 124:2, pages 164-171.
Crossref
N. Sathyamurthy. (1985) Computational fitting of AB initio potential energy surfaces. Computer Physics Reports 3:1, pages 1-69.
Crossref
A.J.C. Varandas. (1985) A general approach to the potential energy functions of small polyatomic systems: Molecules and van der Waals molecules. Journal of Molecular Structure: THEOCHEM 120, pages 401-424.
Crossref
K. T. Tang & J. Peter Toennies. (1984) An improved simple model for the van der Waals potential based on universal damping functions for the dispersion coefficients. The Journal of Chemical Physics 80:8, pages 3726-3741.
Crossref
R.A. Aziz, William J. Meath & A.R. Allnatt. (1983) On the Ne—Ne potential-energy curve and related properties. Chemical Physics 78:2, pages 295-309.
Crossref

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.