Thermochemistry of small iodine species

Physica Scripta

Volumn 88, Issue 5, 2013, Pages

  Sulkova K ^a,b   Federic J ^a   Louis, F ^b,c   Cantrel, L ^b   Demovic L ^a,d   Cernusak I ^a  

^a Faculty of Natural Sciences   (Slovakia)

^b INSTITUT DE RADIOPROTECTION ET DE SÛRETÉ NUCLÉAIRE IRSN   (France)

^c PhysicoChimie des Processus de Combustion et de l'Atmosphere   (France)

^d INSTITUTE OF CHEMISTRY   (Slovakia)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLETELY RENORMALIZED; COUPLED-CLUSTER THEORY; DOUGLAS-KROLL-HESS HAMILTONIANS; REACTION ENTHALPIES; SCALAR RELATIVISTIC CALCULATIONS; SCALAR-RELATIVISTIC EFFECTS; SPIN-ORBIT CORRECTION; SYSTEMATIC STUDY;

ATMOSPHERIC CHEMISTRY; IODINE; THERMOCHEMISTRY;

ITERATIVE METHODS;

EID: 84887244619     PISSN: 00318949     EISSN: 14024896     Source Type: Journal    
DOI: 10.1088/0031-8949/88/05/058304     Document Type: Article

References (71)

1. Cousin F, Dieschbourg K and Jacq F 2008 Nucl. Eng. Des. 238 2430
2. Van Dorsselaere J P, Seropian C, Chatelard P, Jacq F, Fleurot J and Giordano P 2009 Nucl. Technol. 165 293
3. Girault N, Bosland L, Dienstbier J, Dubourg R and Fiche C 2010 Nucl. Technol. 169 218
4. Bosland L, Cantrel L, Girault N and Clement B 2010 Nucl. Technol. 171 88
5. Ohnet M N, Jacquemain D, Alpy N, Giordano P, Cantrel L, Kissane M, Clément B, Beyly D and Bouriot P 2004 CHIP programme strategy Technical Report, Cadarache
6. Vogt R 1999 Reactive Halogen Compounds in the Atmosphere; Iodine Compounds in the Atmosphere vol 4E ed P Fabian and N O Singh (Berlin: Springer) p 113
7. Saunders R W and Saiz-Lopez A 2009 Comprehensive Handbook of Iodine ed V R Preedy, G N Burrow and R Watson (Burlington: Academic) pp 71-82
8. Saiz-Lopez A, Plane J M C, Baker A R, Carpenter L J, von Glasow R, Gomez Martin J C, McFiggans G and Saunders R W 2012 Chem. Rev. 112 1773
9. Saiz-Lopez A and von Glasow R 2012 Chem. Soc. Rev. 41 6448
10. Carpenter L J 2003 Chem. Rev. 103 4953
11. Puentedura O, Gil M, Saiz-Lopez A, Hay T, Navarro-Comas M, Gomez-Pelaez A, Cuevas E, Iglesias J and Gomez L 2012 Atmos. Chem. Phys. 12 4909
12. Kaltsoyannis N and Plane J M C 2008 Phys. Chem. Chem. Phys. 10 1723
13. Hoffmann T, O'Dowd C D and Seinfeld J H 2001 Geophys. Res. Lett. 28 1949 (Pubitemid 34039387)
14. Saiz-Lopez A, Mahajan A S, Salmon R A, Bauguitte S J-B, Jones A E, Roscoe H K and Plane J M C 2007 Science 317 (Pubitemid 47106370)
15. Chameides W L and Davis D D 1980 J. Geophys. Res. 85 7383
16. Solomon S, Garcia R R and Ravishankara A R 1994 J. Geophys. Res. 99 20491
17. Berry R J, Yuan J, Misra A and Marshall P 1998 J. Phys. Chem. A 102 5182
18. Hassanzadeh P and Irikura K K 1997 J. Phys. Chem. A 101 1580
19. Glukhovtsev M N, Pross A and Radom L 1996 J. Phys. Chem. 100 3498
20. Zhang Z Y, Monks P S, Stief L J, Liebman J F, Huie R E, Kuo S C and Klemm R V 1996 J. Phys. Chem. 100 63
21. Marshall P 2008 Adv. Quantum Chem. 55 159
22. Mečiarová K, Cantrel L and Černušák I 2008 Collect. Czech. Chem. Commun. 73 1340
23. Mečiarová K, Šulka M, Canneaux S, Louis F and Černušák I 2011 Chem. Phys. Lett. 517 149
24. Louis F, Černušák I, Canneaux S and Mečiarová K 2011 Comput. Theor. Chem. 965 275
25. Šulková K, Šulka M, Louis F and Neogrády P 2013 J. Phys. Chem. A 117 771
26. Roos B, Lindh R, Malmqvist P-A, Veryazov V and Widmark P O 2004 J. Phys. Chem. A 108 2851
27. Douglas M and Kroll N M 1974 Ann. Phys., NY 82 89
28. Hess B A 1986 Phys. Rev. A 33 3742
29. Piecuch P, Kowalski K, Pimienta I S O, Fan P D, Lodriguito M, McGuire M J, Kucharski S A, Kus T and Musial M 2004 Theor. Chem. Acc. 112 349 (Pubitemid 40100841)
30. Piecuch P and Wloch M 2005 J. Chem. Phys. 123 224105 (Pubitemid 41816305)
31. Piecuch P, Kucharski S A, Kowalski K and Musial M 2002 Comput. Phys. Commun. 149 71 (Pubitemid 35214501)
32. Nedd S A, DeYonker N J, Wilson A K, Piecuch P and Gordon M S 2012 J. Chem. Phys. 136 144109
33. Čížek J 1966 J. Chem. Phys. 45 4256
34. Čížek J 1969 Adv. Chem. Phys. 14 35
35. Paldus J, Shavitt I and Čížek J 1972 Phys. Rev. A 5 50
36. Urban M, Noga J, Cole S J and Bartlett R J 1985 J. Chem. Phys. 83 4041
37. Raghavachari K, Trucks G W, Pople J A and Headgordon M 1989 Chem. Phys. Lett. 157 479
38. Urban M, Černušák I, Kellö V and Noga J 1987 Methods in Computational Chemistry. Electron Correlation in Atoms and Molecules (New York: Plenum)
39. Kowalski K and Piecuch P 2000 J. Chem. Phys. 113 18
40. Kowalski K and Piecuch P 2000 J. Chem. Phys. 113 5644
41. Piecuch P, Kucharski S A, Spirko V and Kowalski K 2001 J. Chem. Phys. 115 5796 (Pubitemid 33006177)
42. Kowalski K and Piecuch P 2001 Chem. Phys. Lett. 344 165 (Pubitemid 33640187)
43. Piecuch P, Kucharski S A and Kowalski K 2001 Chem. Phys. Lett. 344 176 (Pubitemid 33640188)
44. Hess B A 2003 Relativistic Effects in Heavy-Element Chemistry and Physics (Chichester: Wiley)
45. Dirac P A M 1928 Proc. R. Soc. Lond. A 117 610
46. Dirac P A M 1928 Proc. R. Soc. Lond. A 118 351
47. Ilias M, Kello V and Urban M 2010 Acta Phys. Slovaca 60 259
48. Jasper A W, Klippenstein S J and Harding L B 2010 J. Phys. Chem. A 114 5759
49. Roos B and Malmqvist P-A 2004 Phys. Chem. Chem. Phys. 6 2919
50. Malmqvist P A and Roos B O 1989 Chem. Phys. Lett. 155 189
51. Malmqvist P A, Roos B O and Schimmelpfennig B 2002 Chem. Phys. Lett. 357 230
52. Šulková K, Demovič L and Černuš ák I 2013 in preparation
53. Gilles M K, Polak M L and Lineberger W C 1992 J. Chem. Phys. 96 8012
54. Peterson K A, Shepler B C, Figgen D and Stoll H 2006 J. Phys. Chem. A 110 13877 (Pubitemid 46133407)
55. Widmark P O, Joakim B, Persson B J and Roos B O 1991 Theor. Chim. Acta 79 419
56. Pouamerigo R, Merchan M, Nebotgil I, Widmark P O and Roos B O 1995 Theor. Chim. Acta 92 149
57. Dunham J L 1932 Phys. Rev. 41 721
58. Aquilante F et al 2010 J. Comput. Chem. 31 224
59. Kello V and Černušák I 2013 EQUILI - Program for the Calculation of Thermodynamic Properties (available upon request)
60. Moore C J 1971 Atomic Energy Levels vols. II and III, USGPO NSRDS-NBS 35
61. Huber K P and Herzberg G 1979 Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules (New York: Van Nostrand Reinhold)
62. Benedict W S, Gailar N and Plyler E K 1956 J. Chem. Phys. 24 1139
63. Klaassen J J, Lindner J and Leone S R 1996 J. Chem. Phys. 104 7403
64. Shimanouchi T 1972 Tables of Molecular Vibrational Frequencies Consolidated vol. 1, NSRDS NBS-39
65. Kello V, Sadlej A J and Hess B A 1996 J. Chem. Phys. 105 1995
66. Cernusak I, Kellö V and Sadlej A J 2003 Collect. Czech. Chem. Commun. 68 211 (Pubitemid 36422609)
67. Chase M W J 1998 J. Phys. Chem. Ref. Data Monograph 9 1-1951
68. Cox J D, Wagman D D and Medvedev V A 1989 CODATA Key Values for Thermodynamics (New York: Hemisphere Publishing Corp.)
69. Sander S P et al 2011 Chemical Kinetics and Photochemical Data for Use in Atmospheric Studies JPL Publication No. 10-6 (Pasadena, CA: Jet Propulsion Laboratory)
70. Linstrom P J and Mallard W G (ed) NIST Chemistry WebBook NIST Standard Reference Database Number 69 (Gaithersburg, MD: National Institute of Standards and Technology)
71. COACH-GEMINI Database 2008 Thermodynamic properties of inorganic substances (http://thermodata.online.fr/)