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Theoretical Chemistry Accounts

, Volume 129, Issue 3–5, pp 437–445 | Cite as

Electric multipole moments, polarizability, and hyperpolarizability of xenon dihydride (HXeH)

  • George MaroulisEmail author
Regular Article

Abstract

We report an extensive theoretical investigation of the electric moments and dipole (hyper)polarizability of xenon dihydride. We have employed conventional ab initio and DFT methods and large, flexible Gaussian-type basis sets. Our best values for the electric moments are obtained at the CCSD level of theory and are Θ = −4.8760 ea 0 2 and Φ = −71.95 ea 0 4 . For the (hyper)polarizability, our best results, extracted from finite-field CCSD(T) calculations, are \( \bar{\alpha } = 49.93 \) and ∆α = 55.80 e 2 a 0 2 E h −1 , for the mean and the anisotropy of the dipole polarizability and \( \bar{\gamma } = 31.26 \times 10^{3} e^{4} a_{0}^{4} E_{h}^{ - 3} \) for the mean second hyperpolarizability. Overall, the molecule is characterized by large (hyper)polarizability anisotropies. The DFT methods predict dipole polarizabilities comparable to those calculated by ab initio but overestimate the second hyperpolarizability.

Keywords

Xenon dihydride Quadrupole moment Hexadecapole moment Electric dipole polarizability Electric dipole hyperpolarizability 

References

  1. 1.
    Pettersson M, Lundell J, Räsänen M (1995) J Chem Phys 102:6423CrossRefGoogle Scholar
  2. 2.
    Khriachtchev L, Tanskanen H, Lundell J, Pettersson M, Kiljunen H, Räsänen M (2003) J Am Chem Soc 125:4696CrossRefGoogle Scholar
  3. 3.
    Gerber RB (2004) Annu Rev Phys Chem 55:55CrossRefGoogle Scholar
  4. 4.
    Lundell J, Cohen A, Gerber RB (2002) J Phys Chem A 106:11950 (and references therein)CrossRefGoogle Scholar
  5. 5.
    Avramopoulos A, Serrano-Andrés L, Li J, Reis H, Papadopoulos MG (2007) J Chem Phys 127:214102CrossRefGoogle Scholar
  6. 6.
    Maroulis G (2008) J Chem Phys 129:044314 (and references therein)CrossRefGoogle Scholar
  7. 7.
    Nahler NH, Baumfalk R, Buck U, Bihary Z, Gerber RB, Friedrich B (2003) J Chem Phys 119:224CrossRefGoogle Scholar
  8. 8.
    Pettersson M, Lundell J, Räsänen M (1995) J Chem Phys 103:205CrossRefGoogle Scholar
  9. 9.
    Lundell J, Khriachtchev L, Pettersson M, Räsänen M (2000) Low Temp Phys 26:680CrossRefGoogle Scholar
  10. 10.
    Lorenz M, Räsänen M, Bondybey VE (2009) J Phys Chem A 104:3770CrossRefGoogle Scholar
  11. 11.
    Khriachtchev L, Pettersson M, Tanskanen H, Räsänen M (2002) Chem Phys Lett 359:135CrossRefGoogle Scholar
  12. 12.
    Feldman VI, Kobzarenko AV, Baranova IA, Danchenko AV, Sukhov FF, Tsivion E, Gerber RB (2009) J Chem Phys 131:161101CrossRefGoogle Scholar
  13. 13.
    Runeberg N, Seth M, Pyykkö P (1995) Chem Phys Lett 246:239CrossRefGoogle Scholar
  14. 14.
    Lundell J, Berski S, Latajka Z (2000) Phys Chem Chem Phys 2:5521CrossRefGoogle Scholar
  15. 15.
    Solimannejad M, Mohammadi Amlashi L, Alkorta I, Elguero J (2006) Chem Phys Lett 422:226CrossRefGoogle Scholar
  16. 16.
    Lundell J, Berski S, Latajka Z (2003) Chem Phys Lett 371:295CrossRefGoogle Scholar
  17. 17.
    Takayanagi T, Asakura T, Takahashi K, Taketsugu Y, Taketsugu T, Noro T (2007) Chem Phys Lett 446:14CrossRefGoogle Scholar
  18. 18.
    Blanco F, Solimannejad M, Alkorta I, Elguero J (2008) Theor Chem Account 121:181CrossRefGoogle Scholar
  19. 19.
    Solimannejad M, Malekani M, Alkorta I (2010) J Mol Struct (THEOCHEM) 955:140CrossRefGoogle Scholar
  20. 20.
    Birnbaum G (ed) (1985) Phenomena induced by intermolecular interactions. Plenum, New YorkGoogle Scholar
  21. 21.
    Hanna DC, Yuratich MA, Cotter D (1979) Nonlinear optics of free atoms and molecules. Springer, BerlinGoogle Scholar
  22. 22.
    Tabisz GC, Neuman MN (eds) (1995) Collision- and interaction-induced spectroscopy. Kluwer, DordrechtGoogle Scholar
  23. 23.
    Gray CG, Gubbins KE (1984) Theory of molecular fluids. Clarendon, OxfordGoogle Scholar
  24. 24.
    Berkowitz M, Parr RG (1988) J Chem Phys 88:2554CrossRefGoogle Scholar
  25. 25.
    Vela A, Gázquez JL (1990) J Am Chem Soc 112:1490CrossRefGoogle Scholar
  26. 26.
    Liu PH, Hunt KLC (1995) J Chem Phys 103:10597CrossRefGoogle Scholar
  27. 27.
    Torrent-Succarat M, De Proft F, Geerlings P (2005) J Phys Chem A 109:6071CrossRefGoogle Scholar
  28. 28.
    Donald KJ (2006) J Phys Chem A 110:2283CrossRefGoogle Scholar
  29. 29.
    Handy NC, Schaefer HF III (1984) J Chem Phys 81:5031CrossRefGoogle Scholar
  30. 30.
    Maroulis G, Bishop DM (1986) J Phys B 19:369CrossRefGoogle Scholar
  31. 31.
    Maroulis G, Thakkar AJ (1990) J Chem Phys 92:812CrossRefGoogle Scholar
  32. 32.
    Maroulis G, Makris C, Hohm U, Goebel D (1997) J Phys Chem A 101:953CrossRefGoogle Scholar
  33. 33.
    Maroulis G, Pouchan C (2003) J Phys Chem B 107:10683CrossRefGoogle Scholar
  34. 34.
    Karamanis P, Maroulis G, Pouchan C (2006) Chem Phys 331:19CrossRefGoogle Scholar
  35. 35.
    Maroulis G, Haskopoulos A (2002) Chem Phys Lett 358:64CrossRefGoogle Scholar
  36. 36.
    Maroulis G, Xenides D (2003) J Phys Chem A 107:712CrossRefGoogle Scholar
  37. 37.
    Maroulis G (2003) J Phys Chem A 107:6495CrossRefGoogle Scholar
  38. 38.
    Hohm U, Maroulis G (2004) J Chem Phys 121:10411CrossRefGoogle Scholar
  39. 39.
    Maroulis G (1995) Int J Quant Chem 55:173CrossRefGoogle Scholar
  40. 40.
    Maroulis G (1998) J Chem Phys 108:5432CrossRefGoogle Scholar
  41. 41.
    Maroulis G (1999) J Chem Phys 111:583CrossRefGoogle Scholar
  42. 42.
    Maroulis G (2000) J Chem Phys 113:1813CrossRefGoogle Scholar
  43. 43.
    Christodouleas C, Xenides D, Simos TE (2010) J Comput Chem 31:412Google Scholar
  44. 44.
    Xenides D, Karamanis P, Pouchan C (2010) Chem Phys Lett 498:134CrossRefGoogle Scholar
  45. 45.
    Buckingham AD (1967) Adv Chem Phys 12:107CrossRefGoogle Scholar
  46. 46.
    McLean AD, Yoshimine M (1967) J Chem Phys 47:1927CrossRefGoogle Scholar
  47. 47.
    Maroulis G (1992) Chem Phys Lett 199:250CrossRefGoogle Scholar
  48. 48.
    Szabo A, Ostlund NS (1982) Modern quantum chemistry. McMillan, New YorkGoogle Scholar
  49. 49.
    Wilson S (1984) Electron correlation in molecules. Clarendon, OxfordGoogle Scholar
  50. 50.
    Urban U, Cernusak I, Kellö V, Noga J (1987) Methods Comput Chem 1:117Google Scholar
  51. 51.
    Helgaker T, Jørgensen P, Olsen J (2000) Molecular electronic-structure theory. Wiley, ChichesterGoogle Scholar
  52. 52.
    Frisch MJ, Trucks GW, Schlegel HB et al (2004) GAUSSIAN 03, Revision D.01. Gaussian Inc., WallingfordGoogle Scholar
  53. 53.
    Maroulis G, Xenides D (2005) Comp Lett 1:246CrossRefGoogle Scholar
  54. 54.
    Chatrand G, Lesniak L (1986) Graphs and digraphs. Wadsworth, BelmontGoogle Scholar
  55. 55.
    Spath H (1980) Cluster analysis algorithms. Ellis Horwood, Chichester, p 1980Google Scholar
  56. 56.
    Davidson ER, Feller D (1986) Chem Rev 86:681CrossRefGoogle Scholar
  57. 57.
    Arruda PM, Canal Neto A, Jorge FE (2009) Int J Quant Chem 109:1189CrossRefGoogle Scholar
  58. 58.
    Baranowska A, Sadlej AJ (2010) J Comput Chem 31:552Google Scholar
  59. 59.
    Maroulis G, Bishop DM (1985) Chem Phys Lett 114:182CrossRefGoogle Scholar
  60. 60.
    Maroulis G, Bishop DM (1986) Mol Phys 58:273CrossRefGoogle Scholar
  61. 61.
    Maroulis G, Bishop DM (1986) Mol Phys 57:359CrossRefGoogle Scholar
  62. 62.
    Maroulis G, Pouchan C (1998) Phys Rev 57:2440CrossRefGoogle Scholar
  63. 63.
    Maroulis G, Thakkar AJ (1991) J Chem Phys 95:9060CrossRefGoogle Scholar
  64. 64.
    Maroulis G (1996) Chem Phys Lett 259:654CrossRefGoogle Scholar
  65. 65.
    Maroulis G, Xenides D (1999) J Phys Chem A 103:4590CrossRefGoogle Scholar
  66. 66.
    Maroulis G, Pouchan C (2003) Phys Chem Chem Phys 5:1992CrossRefGoogle Scholar
  67. 67.
    Maroulis G, Haskopoulos A (2006) Chem Phys Lett 428:28CrossRefGoogle Scholar
  68. 68.
    Maroulis G, Haskopoulos A (2001) Chem Phys Lett 349:335CrossRefGoogle Scholar
  69. 69.
    Maroulis G (2000) J Phys Chem A 104:4772CrossRefGoogle Scholar
  70. 70.
    Maroulis G, Haskopoulos A, Xenides D (2004) Chem Phys Lett 396:59CrossRefGoogle Scholar
  71. 71.
  72. 72.
    Maroulis G, unpublished resultsGoogle Scholar
  73. 73.
    Bancewicz T, Głaz W, Godet JL, Maroulis G (2008) J Chem Phys 129:124306CrossRefGoogle Scholar
  74. 74.
    Haskopoulos A, Maroulis G (2010) Chem Phys 367:127CrossRefGoogle Scholar

Copyright information

© Springer-Verlag 2010

Authors and Affiliations

  1. 1.Department of ChemistryUniversity of PatrasPatrasGreece

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