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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 94, 1998 - Issue 4
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Original Articles

Computed and measured transport coefficients for CO-He mixtures: testing a density functional approach

F. A. GIANTURCO
,
F. PAESANI
,
M. F. LARANJEIRA
,
V. VASSILENKO
,
M. A. CUNHA
,
A. G. SHASHKOV
&
A. F. ZOLOTOUKHINA
 show all
Pages 605-622 | Published online: 03 Dec 2010

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A. S. Dickinson , A. Ern & V. Vesovic. (2005) Transport properties of H–N2 mixtures. Molecular Physics 103:14, pages 1895-1904.
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F. R. W. MCCOURT, M.A.TER HORST, E.L. HECK & A.S. DICKINSON. (2002) Transport properties of He-CO mixtures. Molecular Physics 100:24, pages 3893-3906.
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F.A. GIANTURCO & F. PAESANI. (2001) The rovibrational structure of the He-CO complex from a model interaction potential. Molecular Physics 99:9, pages 689-698.
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ANDREYE. BELIKOV, ALEXEYV. STOROZHEV, MIKHAILL. STREKALOV & MARKA. SMITH. (2001) Rotational relaxation rates in CO-He mixtures. Molecular Physics 99:7, pages 559-572.
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Articles from other publishers (27)

Frances D. Lenahan, Maximilian Piszko, Tobias Klein & Andreas P. Fröba. (2024) Prediction of Fick Diffusion Coefficients in Binary Mixtures of Liquids with Dissolved Gases at Infinite Dilution─A Review. Journal of Chemical & Engineering Data 69:3, pages 692-702.
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Muhammad Shahbaz & Krzysztof Szalewicz. (2019) Evaluation of methods for obtaining dispersion energies used in density functional calculations of intermolecular interactions. Theoretical Chemistry Accounts 138:2.
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Muhammad Shahbaz & Krzysztof Szalewicz. (2018) Do Semilocal Density-Functional Approximations Recover Dispersion Energies at Small Intermonomer Separations?. Physical Review Letters 121:11.
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Pragya Verma, Bo Wang, Laura E. Fernandez & Donald G. Truhlar. (2017) Physical Molecular Mechanics Method for Damped Dispersion. The Journal of Physical Chemistry A 121:14, pages 2855-2862.
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Robert Sedlak & Jan Řezáč. (2017) Empirical D3 Dispersion as a Replacement for ab Initio Dispersion Terms in Density Functional Theory-Based Symmetry-Adapted Perturbation Theory. Journal of Chemical Theory and Computation 13:4, pages 1638-1646.
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DeCarlos E. Taylor, János G. Ángyán, Giulia Galli, Cui Zhang, Francois Gygi, Kimihiko Hirao, Jong Won Song, Kar Rahul, O. Anatole von Lilienfeld, Rafał Podeszwa, Ireneusz W. Bulik, Thomas M. Henderson, Gustavo E. Scuseria, Julien Toulouse, Roberto Peverati, Donald G. Truhlar & Krzysztof Szalewicz. (2016) Blind test of density-functional-based methods on intermolecular interaction energies. The Journal of Chemical Physics 145:12.
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Stefan Grimme, Andreas Hansen, Jan Gerit Brandenburg & Christoph Bannwarth. (2016) Dispersion-Corrected Mean-Field Electronic Structure Methods. Chemical Reviews 116:9, pages 5105-5154.
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Krzysztof Szalewicz. (2014) Determination of Structure and Properties of Molecular Crystals from First Principles. Accounts of Chemical Research 47:11, pages 3266-3274.
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María Pilar de Lara-Castells, Hermann Stoll & Alexander O. Mitrushchenkov. (2014) Assessing the Performance of Dispersionless and Dispersion-Accounting Methods: Helium Interaction with Cluster Models of the TiO 2 (110) Surface . The Journal of Physical Chemistry A 118:33, pages 6367-6384.
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Alexander Semenov, Mikhail Ivanov & Dmitri Babikov. (2013) Ro-vibrational quenching of CO ( v = 1) by He impact in a broad range of temperatures: A benchmark study using mixed quantum/classical inelastic scattering theory . The Journal of Chemical Physics 139:7.
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Kevin E. Riley, Michal Pitoňák, Petr Jurečka & Pavel Hobza. (2010) Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories. Chemical Reviews 110:9, pages 5023-5063.
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Yan Zhao & Donald G. Truhlar. (2008) Computational characterization and modeling of buckyball tweezers: density functional study of concave–convex π⋯π interactions. Physical Chemistry Chemical Physics 10:19, pages 2813.
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D. J. Richardson, G. Mason, B. A. Buffham, K. Hellgardt, I. W. Cumming & P. A. Russell. (2007) Viscosity of Binary Mixtures of Carbon Monoxide and Helium. Journal of Chemical & Engineering Data 53:1, pages 303-306.
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F. Thibault, A.W. Mantz, C. Claveau, A. Henry, A. Valentin & D. Hurtmans. (2007) Broadening of the R(0) and P(2) lines in the 13CO fundamental by helium atoms from 300K down to 12K: Measurements and comparison with close-coupling calculations. Journal of Molecular Spectroscopy 246:1, pages 118-125.
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J. Winkelmann. 2007. Gases in Gases, Liquids and their Mixtures. Gases in Gases, Liquids and their Mixtures 600 600 .
J. Winkelmann. 2007. Gases in Gases, Liquids and their Mixtures. Gases in Gases, Liquids and their Mixtures 358 359 .
G. A. Amaral, F. J. Aoiz, L. Bañares, J. Barr, V. J. Herrero, B. Martínez-Haya, M. Menéndez, G. A. Pino, I. Tanarro, I. Torres & J. E. Verdasco. (2005) Low-Temperature Rotational Relaxation of CO in Self-Collisions and in Collisions with Ne and He. The Journal of Physical Chemistry A 109:42, pages 9402-9413.
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Kirk A. Peterson & George C. McBane. (2005) A hierarchical family of three-dimensional potential energy surfaces for He-CO. The Journal of Chemical Physics 123:8.
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F. Paesani & F. A. Gianturco. (2002) Vibrational effects in a weakly-interacting quantum solvent: The CO molecule in He4 gas and in He4 droplets. The Journal of Chemical Physics 116:23, pages 10170-10182.
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Roman V. Krems. (2002) Vibrational relaxation of vibrationally and rotationally excited CO molecules by He atoms. The Journal of Chemical Physics 116:11, pages 4517-4524.
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X. Wu, M. C. Vargas, S. Nayak, V. Lotrich & G. Scoles. (2001) Towards extending the applicability of density functional theory to weakly bound systems. The Journal of Chemical Physics 115:19, pages 8748-8757.
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B. H. Choi, A. P. Graham, K. T. Tang & J. P. Toennies. (2000) Helium atom scattering from isolated CO molecules on a Pt(111) surface: Experiment versus close-coupling calculations for a realistic He–CO potential. The Journal of Chemical Physics 112:23, pages 10538-10547.
Crossref
F. A. Gianturco, M. Lewerenz, F. Paesani & J. P. Toennies. (2000) A stochastic study of microsolvation. II. Structures of CO in small helium clusters. The Journal of Chemical Physics 112:5, pages 2239-2250.
Crossref
F. Paesani, F. A. Gianturco, M. Lewerenz & J. P. Toennies. (1999) A stochastic study of microsolvation. I. Structures of CO in small argon clusters. The Journal of Chemical Physics 111:15, pages 6897-6908.
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V. Subramanian, K. Chitra, D. Sivanesan, R. Amutha & S. Sankar. (1999) Ab initio potential energy surface of the Ne…CO complex. Chemical Physics Letters 307:5-6, pages 493-496.
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F. A. Gianturco, F. Paesani, M. F. Laranjeira, V. Vassilenko & M. A. Cunha. (1999) Intermolecular forces from density functional theory. III. A multiproperty analysis for the Ar(1S)-CO(1Σ) interaction. The Journal of Chemical Physics 110:16, pages 7832-7845.
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Stiliana Antonova, Ao Lin, Antonis P. Tsakotellis & George C. McBane. (1999) State to state He–CO rotationally inelastic scattering. The Journal of Chemical Physics 110:5, pages 2384-2390.
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