Ab initio potential energy surface for the nitrogen molecule pair and thermophysical properties of nitrogen gas

Molecular Physics

Volumn 111, Issue 3, 2013, Pages 387-401

  Hellmann, Robert ^a  

^a UNIVERSITY OF ROSTOCK   (Germany)

Author keywords

Ab initio calculations; Kinetic theory; Nitrogen pair potential; Transport properties; Virial coefficients

Indexed keywords

AB INITIO CALCULATIONS; AB INITIO POTENTIAL ENERGY SURFACE; CORE-VALENCE CORRELATION; PAIR POTENTIAL; POTENTIAL ENERGY HYPER SURFACES; SECOND AND THIRD PRESSURE VIRIAL COEFFICIENTS; SECOND VIRIAL COEFFICIENTS; VIRIAL COEFFICIENT;

CALCULATIONS; ELECTRON TRANSPORT PROPERTIES; KINETIC THEORY; MOLECULES; NITROGEN; QUANTUM CHEMISTRY; SHEAR VISCOSITY; THERMAL CONDUCTIVITY OF GASES; THERMODYNAMIC PROPERTIES; TRANSPORT PROPERTIES;

POTENTIAL ENERGY SURFACES;

EID: 84875854114     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2012.726379     Document Type: Article

References (94)

1. R. Hellmann, E. Bich and E. Vogel, Mol. Phys. 105 (23- 24), 3013 (2007).
2. R. Hellmann, E. Bich and E. Vogel, Mol. Phys. 106 (1), 133 (2008).
3. B. Jager, R. Hellmann, E. Bich and E. Vogel, Mol. Phys. 107 (20), 2181 (2009).
4. B. Jager, R. Hellmann, E. Bich and E. Vogel, Mol. Phys. 108 (1), 105 (2010).
5. K. Patkowski and K. Szalewicz, J. Chem. Phys. 133 (9), 094304 (2010).
6. W. Cencek, M. Przybytek, J. Komasa, J.B. Mehl, B. Jeziorski and K. Szalewicz, J. Chem. Phys. 136 (22), 224303 (2012).
7. R. Hellmann, E. Bich and E. Vogel, J. Chem. Phys. 128 (21), 214303 (2008).
8. R. Bukowski, K. Szalewicz, G.C. Groenenboom and A. van der Avoird, J. Chem. Phys. 128 (9), 094314 (2008).
9. R. Hellmann, E. Bich, E. Vogel and V. Vesovic, Phys. Chem. Chem. Phys. 13 (30), 13749 (2011).
10. F.R.W. McCourt, J.J.M Beenakker, W.E. Kohler and I. Kucser, Nonequilibrium Phenomena in Polyatomic Gases, Vol. I: Dilute Gases (Clarendon Press, Oxford, 1990).
11. J. Vrabec, J. Stoll and H. Hasse, J. Phys. Chem. B 105 (48), 12126 (2001).
12. J.J. Potoff and J.I. Siepmann, AIChE J. 47 (7), 1676 (2001).
13. M.T. Oakley and R.J. Wheatley, J. Chem. Phys. 130 (3), 034110 (2009).
14. B. Jager, R. Hellmann, E. Bich and E. Vogel, J. Chem. Phys. 135 (8), 084308 (2011).
15. H.J. Bohm and R. Ahlrichs, Mol. Phys. 55 (5), 1159 (1985).
16. R. Ahlrichs, P. Scharf and C. Ehrhardt, J. Chem. Phys. 82 (2), 890 (1985).
17. A. van der Avoird, P.E.S. Wormer and A.P.J. Jansen, J. Chem. Phys. 84 (3), 1629 (1986).
18. F. Visser, P.E.S. Wormer and P. Stam, J. Chem. Phys. 79 (10), 4973 (1983).
19. D. Cappelletti, F. Vecchiocattivi, F. Pirani, E.L. Heck and A.S. Dickinson, Mol. Phys. 93 (3), 485 (1998).
20. C. Amovilli and R. McWeeny, Chem. Phys. 140 (3), 343 (1990).
21. J.R. Stallcop and H. Partridge, Chem. Phys. Lett. 281 (1-3), 212 (1997).
22. K. Raghavachari, G.W. Trucks, J.A. Pople and M. Head-Gordon, Chem. Phys. Lett. 157 (6), 479 (1989).
23. K. Leonhard and U.K. Deiters, Mol. Phys. 100 (15), 2571 (2002).
24. T.H. Dunning Jr, J. Chem. Phys. 90 (2), 1007 (1989).
25. R.A. Kendall, T.H. Dunning Jr and R.J. Harrison, J. Chem. Phys. 96 (9), 6796 (1992).
26. M.H. Karimi-Jafari, A. Maghari and S. Shahbazian, Chem. Phys. 314 (1-3), 249 (2005).
27. L. Gomez, B. Bussery-Honvault, T. Cauchy, M. Bartolomei, D. Cappelletti and F. Pirani, Chem. Phys. Lett. 445 (4-6), 99 (2007).
28. P. Strak and S. Krukowski, J. Chem. Phys. 126 (19), 194501 (2007).
29. Y.J. Bomble, J.F. Stanton, M. Kallay and J. Gauss, J. Chem. Phys. 123 (5), 1 (2005).
30. C.F. Curtiss, J. Chem. Phys. 75 (3), 1341 (1981).
31. E.M. Mas and K. Szalewicz, J. Chem. Phys. 104 (19), 7606 (1996).
32. K.A. Peterson and T.H. Dunning Jr, J. Chem. Phys. 117 (23), 10548 (2002).
33. J. Bendtsen and J. Raman, Spectrosc. 2 (2), 133 (1974).
34. S.F. Boys and F. Bernardi, Mol. Phys. 19 (4), 553 (1970).
35. A. Halkier, T. Helgaker, P. Jørgensen, W. Klopper, H. Koch, J. Olsen and A.K. Wilson, Chem. Phys. Lett. 286 (3-4), 243 (1998).
36. W. Kutzelnigg, E. Ottschofski and R. Franke, J. Chem. Phys. 102 (4), 1740 (1995).
37. W. Klopper, J. Comput. Chem. 18 (1), 20 (1997).
38. J.F. Stanton, J. Gauss, M.E. Harding, and P.G. Szalay, CFOUR, Coupled-Cluster techniques for Computational Chemistry, a quantum-chemical program package, with contributions from A.A. Auer, R.J. Bartlett, U. Benedikt, C. Berger, D.E. Bernholdt, Y.J. Bomble, O. Christiansen, M. Heckert, O. Heun, C. Huber, T.-C. Jagau, D. Jonsson, J. Juselius, K. Klein, W.J. Lauderdale, D.A. Matthews, T. Metzroth, D.P. O'Neill, D.R. Price, E. Prochnow, K. Ruud, F. Schiffmann, S. Stopkowicz, A. Tajti, J. Vazquez, F. Wang, J.D. Watts and the integral packages MOLECULE (J. Almlof and P.R. Taylor), PROPS (P.R. Taylor), ABACUS (T. Helgaker, H.J.Aa. Jensen, P. Jørgensen, and J. Olsen), and ECP routines by A.V. Mitin and C. van Wullen. For the current version, see http://www.cfour.de
39. MRCC, a string-based general coupled cluster program suite written by M. Kallay. See also M. Kallay and P.R. Surjan, J. Chem. Phys. 115, 2945 (2001) as well as: http://www.mrcc.hu
40. K.T. Tang and J.P. Toennies, J. Chem. Phys. 80 (8), 3726 (1984).
41. G.D. Zeiss and W.J. Meath, Mol. Phys. 33 (4), 1155 (1977).
42. H. Li and R.J. Le Roy, J. Chem. Phys. 126 (22), 224301 (2007).
43. B.M. Axilrod and E. Teller, J. Chem. Phys. 11 (6), 299 (1943).
44. Y. Muto, Nippon Sugaku-Buturigakkwaischi 17 (10-12), 629 (1943).
45. S.A.C. McDowell and W.J. Meath, Mol. Phys. 90 (5), 713 (1997).
46. E.A. Mason and T.H. Spurling, The Virial Equation of State, International Encyclopedia of Physical Chemistry and Chemical Physics, Topic 10: The Fluid State (Pergamon, Oxford, 1969), Vol. 2.
47. R. Hellmann and E. Bich, J. Chem. Phys. 135 (8), 084117 (2011).
48. R.T. Pack, J. Chem. Phys. 78 (12), 7217 (1983).
49. P.E.S. Wormer, J. Chem. Phys. 122 (18), 184301 (2005).
50. S.K. Singh, N. Prasad and S.K. Sinha, Physica A 179 (3), 378 (1991).
51. J.K. Singh and D.A. Kofke, Phys. Rev. Lett. 92 (22), 220601 (2004).
52. J.H. Dymond, R.C. Wilhoit, K.N. Marsh, and K.C. Wong, in Landolt-Börnstein: Numerical Data and Functional Relationships in Science and Technology: New Series, Group IV: Physical Chemistry, edited by M. Frenkel and K.N. Marsh (Springer, New York, 2002), Vol. 21A, Chap. 2, pp. 69-72.
53. J.H. Dymond, R.C. Wilhoit, K.N. Marsh, and K.C. Wong, in Landolt-Börnstein: Numerical Data and Functional Relationships in Science and Technology: New Series, Group IV: Physical Chemistry, edited by M. Frenkel and K.N. Marsh (Springer, New York, 2002), Vol. 21A, Chap. 4, pp. 261-262.
54. L. Holborn and J. Otto, Z. Phys. 33, 1 (1925).
55. A. Michels, R.J. Lunbeck and G.J. Wolkers, Physica 17 (9), 801 (1951).
56. F.B. Canfield, T.W. Leland and R. Kobayashi, Adv. Cryog. Eng. 8, 146 (1963).
57. R.W. Crain Jr and R.E. Sonntag, Adv. Cryog. Eng. 11, 379 (1966).
58. D.R. Roe, Ph.D. thesis, University of London, 1972.
59. W. Zhang, J.A. Schouten, H.M. Hinze and M. Jaeschke, J. Chem. Eng. Data 37 (1), 114 (1992).
60. P. Nowak, R. Kleinrahm and W. Wagner, J. Chem. Thermodyn. 29 (10), 1137 (1997).
61. M.B. Ewing and J.P.M. Trusler, Physica A 184 (3-4), 415 (1992).
62. R. Hellmann, E. Bich, E. Vogel, A.S. Dickinson and V. Vesovic, J. Chem. Phys. 129 (6), 064302 (2008).
63. E.L. Heck and A.S. Dickinson, Comput. Phys. Commun. 95 (2-3), 190 (1996).
64. S. Bock, E. Bich, E. Vogel, A.S. Dickinson and V. Vesovic, J. Chem. Phys. 120 (17), 7987 (2004).
65. R. Span, E.W. Lemmon, R.T. Jacobsen, W. Wagner and A. Yokozeki, J. Phys. Chem. Ref. Data 29 (6), 1361 (2000).
66. E. Bich and E. Vogel, in Transport Properties of Fluids, edited by J. Millat, J.H. Dymond and C.A. Nieto de Castro (Cambridge University Press, Cambridge, 1996), Chap. 5.2, pp. 72-82.
67. F.A. Guevara, B.B. McInteer and W.E. Wageman, Phys. Fluids 12 (12), 2493 (1969).
68. R.A. Dawe and E.B. Smith, J. Chem. Phys. 52 (2), 693 (1970).
69. J. Kestin, S.T. Ro and W.A. Wakeham, J. Chem. Phys. 56 (12), 5837 (1972).
70. D.L. Timrot, M.A. Serednitskaya and S.A. Traktueva, Teploenergetika 22 (3), 84 (1975).
71. D.W. Gough, G.P. Matthews and E.B. Smith, J. Chem. Soc., Faraday Trans. 1 72, 645 (1976).
72. A.V. Lavushchev and V.E. Lyusternik, Teplofiz. Vys. Temp. 16, 209 (1978).
73. V.I. Lukin, B.A. Ivakin and P.E. Suetin, Zh. Tekh. Fiz. 53, 931 (1983).
74. C. Evers, H.W. Losch and W. Wagner, Int. J. Thermophys. 23 (6), 1411 (2002).
75. E.F. May, R.F. Berg and M.R. Moldover, Int. J. Thermophys. 28 (4), 1085 (2007).
76. E. Vogel, Int. J. Thermophys. 33 (5), 741 (2012).
77. E. Vogel, T. Strehlow, J. Millat and W.A. Wakeham, Z. Phys. Chem. (Leipzig) 270, 1145 (1989).
78. E.W. Lemmon and R.T. Jacobsen, Int. J. Thermophys. 25 (1), 21 (2004).
79. N.B. Vargaftik and N.K. Zimina, Teplofiz. Vys. Temp. 2 (6), 869 (1964).
80. I.F. Golubev and M.V. Kalsina, Gaz. Prom. 9, 41 (1964).
81. B. Le Neindre, Int. J. Heat Mass Transfer 15, 1 (1972).
82. F.M. Faubert and G.S. Springer, J. Chem. Phys. 57 (6), 2333 (1972).
83. J.W. Haarman, Am. Inst. Phys. Conf. Proc. 11, 193 (1973).
84. S.C. Saxena and S.H.P. Chen, Mol. Phys. 29 (5), 1507 (1975).
85. E.N. Haran, G.C. Maitland, M. Mustafa and W.A. Wakeham, Ber. Bunsenges. Phys. Chem. 87 (8), 657 (1983).
86. A.I. Johns, S. Rashid, J.T.R. Watson and A.A. Clifford, J. Chem. Soc., Faraday Trans. 1 82 (7), 2235 (1986).
87. A.I. Johns, S. Rashid, L. Rowan, J.T.R. Watson and A.A. Clifford, Int. J. Thermophys. 9 (1), 3 (1988).
88. V.V. Zarev, D.N. Nagorov, V.A. Nikonorov, and V.N. Popov, Termodinamika i Teplofizicheskiye Svoistva Veshchestv (Sbornik nauchnyh trudov, Moskva, 1986), Vol. 114, pp. 5-9.
89. T. Hoshino, K. Mito, A. Nagashima and M. Miyata, Int. J. Thermophys. 7 (3), 647 (1986).
90. W. Hemminger, Int. J. Thermophys. 8 (3), 317 (1987).
91. J. Millat, M.J. Ross and W.A. Wakeham, Physica A 159 (1), 28 (1989).
92. R.A. Perkins, H.M. Roder, D.G. Friend and C.A. Nieto de Castro, Physica A 173 (3), 332 (1991).
93. S.F.Y. Li, M. Papadaki, and W.A. Wakeham, in Proceedings 22nd International Thermal Conductivity Conference, (Tempe, Arizona, 1993), edited by T.W. Tong (Technomic Publishing Company, Lancaster, PA, 1994), pp. 531-543.
94. J. Millat and W.A. Wakeham, J. Phys. Chem. Ref. Data 18 (2), 565 (1989).