Theoretical pressure and dielectric second virial coefficients of CO-Ar

Molecular Physics

Volumn 106, Issue 7, 2008, Pages 881-892

  Cacheiro, Javier López ^a,e   Fernández, Berta ^a   Rizzo, Antonio ^b   Jansik, Branislav ^c   Pedersen, Thomas Bondo ^d,f  

^a UNIVERSITY OF SANTIAGO DE COMPOSTELA   (Spain)

^b AREA DELLA RICERCA   (Italy)

^c AARHUS UNIVERSITY   (Denmark)

^d LUND UNIVERSITY   (Sweden)

^e Centro de Supercomputacion de Galicia   (Spain)

^f UNIVERSITY OF COPENHAGEN   (Denmark)

Author keywords

Dielectric virial coefficients; Gas virial coefficient; Interaction induced electric dipole; Interaction induced electric polarisability; Van der Waals complex

Indexed keywords

ARGON; CURVE FITTING; PRESSURE; SURFACE POTENTIAL; VAN DER WAALS FORCES;

(1 1 0) SURFACE; (MIN ,MAX ,+) FUNCTIONS; BASIS SETS; COUPLED-CLUSTER SINGLES AND DOUBLES (CCSD); ELECTRIC DIPOLE (ED); EXPERIMENTAL ERRORS; EXPERIMENTAL RESULTS; INTERMOLECULAR POTENTIAL ENERGY; LINEAR RESPONSE THEORY (LRT); SECOND VIRIAL COEFFICIENT (SVC); STATISTICAL APPROACHES; VAN-DER WAALS COMPLEXES;

EQUATIONS OF STATE;

EID: 46349097783     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970802001363     Document Type: Article

References (44)

1. M. Havenith and G.W. Schwaab, Z. Phys. Chem. 219, 1053 (2005).
2. T.B. Pedersen, J.L. Cacheiro, B. Fernández, et al., J. Chem. Phys. 117, 6562 (2002).
3. J.L. Cacheiro, B. Fernández, T.B. Pedersen, et al., J. Chem. Phys. 118, 9596 (2003).
4. A.W. Mantz, F. Thibault, J.L. Cacheiro, et al., J. Mol. Spectrosc. 222, 131 (2003).
5. G.D. Purvis and R.J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
6. K. Raghavachari, G.W. Trucks, J.A. Pople, et al., Chem. Phys. Lett. 157, 479 (1989).
7. R.A. Kendall, T.H. Dunning Jr, and R.J. Harrison, J. Chem. Phys. 96, 6796 (1992).
8. D.E. Woon and T.H. Dunning Jr, J. Chem. Phys. 98, 1358 (1993).
9. H. Koch, B. Fernández, and O. Christiansen, J. Chem. Phys. 108, 2784 (1998).
10. A.J. Stone, The Theory of Intermolecular Forces (Oxford University Press, Oxford, 1996).
11. A.D. Buckingham and R.E. Raab, Trans. Faraday Soc. 54, 623 (1958).
12. M.R. Moldover, J. Res. Natl. Inst. Stand. Technol. 103, 167 (1998).
13. M.R. Moldover, J. Res. Natl. Inst. Stand. Technol. 105, 667 (2000).
14. M.R. Moldover and T.J. Buckley, Int. J. Thermophys. 22, 859 (2001).
15. R. Moszynski, in Molecular Materials with Specific Interactions - Modeling and Design, edited by M.G. Papadopoulos, A.J. Sadlej and J. Leszczynski, in the series Challenges and Advances in Computational Chemistry and Physics, Vol. 4 (Springer, Berlin, 2007).
16. B. Fernández, et al., J. Chem. Phys. 110, 2872 (1999).
17. C. Hättig, et al., J. Chem. Phys. 111, 10099 (1999).
18. H. Koch, et al., J. Chem. Phys. 111, 10108 (1999).
19. A. Rizzo, K. Ruud, and D.M. Bishop, Mol. Phys. 100, 799 (2002).
20. M. Pecul and A. Rizzo, Mol. Phys. 100, 447 (2002).
21. A. Rizzo, C. Hättig, B. Fernández, et al., J. Chem. Phys. 117, 2609 (2002).
22. D. Marchesan, S. Coriani, and A. Rizzo, Mol. Phys. 101, 1851 (2003).
23. C. Hättig, J.L. Cacheiro, B. Fernández, et al., Mol. Phys. 101, 1983 (2003).
24. J.L. Cacheiro, B. Fernández, D. Marchesan, et al., Mol. Phys. 102, 101 (2004).
25. A. Rizzo, S. Coriani, D. Marchesan, et al., Mol. Phys. 104, 305 (2006).
26. H. Sutter and R.H. Cole, J. Chem. Phys. 52, 132 (1970).
27. A.D. Buckingham, R.H. Cole, and H. Sutter, J. Chem. Phys. 52, 5960 (1970).
28. T.G. Copeland and R.H. Cole, J. Chem. Phys. 64, 1741 (1976).
29. A.D. Buckingham and J.A. Pople, Trans. Faraday Soc. 51, 1179 (1955).
30. K. Huber and G. Herzberg, Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
31. To be published as supplementary material.
32. J.F. Ogilvie, S.L. Cheah, Y.P. Lee, et al., Theor. Chem. Acc. 108, 85 (2002).
33. DALTON, a molecular electronic structure program, release 2.0 (2005), see http://www.kjemi.uio.no/software/dalton/dalton.html
34. S.F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
35. J.O. Hirschfelder, C.F. Curtiss, and R.B. Bird, Molecular Theory of Gases and Liquids (John Wiley and Sons, Inc., New York, 1954).
36. R.R. Toczylowski and S.M. Cybulski, J. Chem. Phys. 112, 4604 (2000).
37. J.H. Dymond and E.B. Smith, The Virial Coefficients of Pure Gases and Mixtures (ClarendonPress,Oxford,1980).
38. J. Brewer, AFOSR Report 67-2795 (December 1967) (available from the Clearinghouse for Federal Scientific and Technical Information, Doc. AD 663448).
39. F.A. Gianturco, F. Paesani, M.F. Laranjeira, et al., J. Chem. Phys. 110, 7832 (1999).
40. A.D. Buckingham and J. Pople, Trans. Faraday Soc. 51, 1029 (1955).
41. A.D. Buckingham, Proc. Roy. Soc. A 68, 910 (1955).
42. V.W. Couling and C. Graham, Mol. Phys. 93, 1 (1998).
43. L. Frommhold, Adv. Chem. Phys. 46, 1 (1981).
44. C.G. Joslin, J.D. Goddard, and S. Goldman, Mol. Phys. 89, 7911 (1996).