Electric properties of hydrogen iodide: Reexamination of correlation and relativistic effects

Theoretical Chemistry Accounts

Volumn 110, Issue 3, 2003, Pages 176-184

  Iliaš, Miroslav ^a,b   Kellö, Vladimír ^b   Fleig, Timo ^c,d   Urban, Miroslav ^b  

^a UNIVERSITY OF ILINA   (Slovakia)

^b Physics and Informatics   (Slovakia)

^c VU UNIVERSITY AMSTERDAM   (Netherlands)

^d HEINRICH HEINE UNIVERSITY   (Germany)

Author keywords

Dipole moment; Dipole polarizability; Hydrogen iodide; Scalar relativistic effects; Spin orbit relativistic effects

Indexed keywords

HYDROGEN; IODIDE;

ANISOTROPY; ARTICLE; CORRELATION ANALYSIS; DIPOLE; ELECTRIC ACTIVITY; ELECTRON; POLARIZATION; PREDICTION; TECHNIQUE; THEORETICAL MODEL;

EID: 0242574565     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-003-0478-7     Document Type: Article

References (40)

1. Zahn CT (1924) Phys Rev 24: 400
2. Dijk FAV, Dymanus A (1970) Chem Phys Lett 5: 387
3. Riris H, Carlisle CB, Cooper DE, Wang LG, Gallagher TF, Tipping RH (1991) J Mol Spectrosc 146: 381
4. Kellö V, Sadlej AJ (1990) J Chem Phys 93: 8122
5. Sadlej AJ (1992) Theor Chim Acta 81: 339
6. Dolg M (1996) Mol Phys 88: 1645
7. Maroulis G (2000) Chem Phys Lett 318: 181
8. Schwerdtfeger P, Szentepály LV, Vogel K, Silberbach H, Stoll H, Preuss H (1986) J Chem Phys 84: 1606
9. Chapman DA, Balasubramanian K, Lin SH (1987) J Chem Phys 84: 5325
10. Chapman DA, Balasubramanian K, Lin SH (1988) Phys Rev A 38: 6098
11. van Lenthe E, Snijders JG, Baerends EJ (1996) J Chem Phys 105: 6505
12. Alekseyev AB, Liebermann H-P, Kokh DB, Buenker RJ (2000) J Chem Phys 113: 6174
13. Norman P, Schimmelpfennig B, Ruud K, Jensen HJA, Ågren H (2002) J Chem Phys 116: 6914
14. Eucken A, Hellwege KH (1951) Landolt-Börnstein Zahlenwerte und Funktionen, 6th edn, vol I. Springer, Berlin Heidelberg Newyork p 510
15. Denbigh KG (1940) Trans Farad Soc 36: 936
16. Hess BA (1986) Phys Rev A 33: 3742
17. Samzow R, Jansen G, Hess BA (1992) J Chem Phys 96: 1227
18. Hess BA, Marian CM, Wahlgren U, Gropen O (1996) Chem Phys Lett 251: 365
19. Visscher L, Visser O, Aerts PJC, Merenga H, Niewpoort WC (1994) Comput Phys Commun 81: 120
20. (a) Paldus J, Li X (1999) Adv Chem Phys 110:1;
21. (b) Bartlett RJ (1995) In: Yarkony RD (ed) Modern electronic structure theory, part II. World Scientific, Singapore, pp 1047-1131;
22. (c) Urban M, Cernušák I, Kellö V, Noga J (1987) In: Wilson S (ed) Methods in computational chemistry. Plenum, New York, pp 117-250
23. Raghavachari K, Trucks GV, Pople JA, Head-Gordon M (1989) Chem Phys Lett 157: 479
24. Visscher L, Lee TJ, Dyall KG (1996) J Chem Phys 105: 8769
25. Fleig T, Olsen J, Marian CM (2001) J Chem Phys 114: 4775
26. Fleig T, Sadlej AJ (2002) Phys Rev A 65: 032506
27. Sadlej AJ (1988) Collect Czech Chem Commun 53: 1995
28. Pluta T, Sadlej AJ (1998) Chem Phys Lett 297: 391
29. Kellö V, Sadlej AJ (1996) Theor Chim Acta 94: 93
30. Visscher L, Dyall KG (1996) J Chem Phys 105: 1987
31. Andersson K, Barysz M, Bernhardsson A, Blomberg MRA, Cooper DL, Fleig T, Fülscher MP, de Graaf C, Hess BA, Karlström G, Lindh R, Malmqvist P-Å, Neogrády P, Olsen J, Roos BO, Sadlej AJ, Schütz M, Schimmelpfennig B, Seijo L, Serrano-András L, Siegbahn PEM, Stålring J, Thorsteinsson T, Veryazov V, Widmark P-O (2000) MOLCAS version 5. Lund University, Sweden
32. Olsen J (1999) LUCITA (a direct configuration interaction program); Fleig T, MOLCAS interface
33. Schimmelpfennig B (1996, 1999) AMFI (an atomic mean-field spin-orbit integral program). University of Stockholm
34. Kellö V, Sadlej AJ, Hess BA (1996) J Chem Phys 105: 1995
35. (a) Cohen HD, Roothaan CCJ (1965) J Chem Phys 43: 534;
36. (b) Maroulis G, Thakkar AJ (1988) J Phys B At Mol Opt Phys 21: 3819
37. Huber KP, Herzberg G (1979) Molecular spectra and molecular structure, Van Nostrand Reinhold, New York
38. Hirschfelder JO, Curtiss CF, Bird RB (1954) Molecular theory of gases and liguids. Wiley, New York
39. Neogrády P, Černušák I, Medveď M, Urban M (2002) Mol Phys 100: 541
40. Maroulis G (1998) J Chem Phys 108: 5432