Skip to main content
SpringerLink
Log in

Water trimer cation

  • Regular Article
  • Published:
Theoretical Chemistry Accounts Aims and scope Submit manuscript

Abstract

By using density functional theory (DFT) and high-level ab initio theory, we have investigated the structure, interaction energy, electronic property, and IR spectra of the water trimer cation [(H2O) +3 ]. Two structures of the water trimer cation [the H3O+ containing linear (3Lp) structure versus the ring (3OO) structure] are compared. For the complete basis set (CBS) limit of coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)], the 3Lp structure is 11.9 kcal/mol more stable than the 3OO structure. This indicates that the ionization of water clusters produce the hydronium cation moiety (H3O+) and the hydroxyl radical. It is interesting to note that the calculation results of the water trimer cation vary seriously depending on the calculation level. At the level of Möller–Plesset second-order perturbation (MP2) theory, the stability of 3OO is underestimated due to the underestimated O…O hemibonding energy. This stability is also underestimated even for the CCSD(T) single point calculations on the MP2-optimized geometry. For the 3OO structure, the MP2 and CCSD(T) calculations give closed-ring structures with a hemi-bond between two O atoms, while the DFT calculations show open-ring structures due to the overestimated O…O hemibonding energy. Thus, in order to obtain reliable stabilities and frequencies of the water trimer cation, the CCSD(T) geometry optimizations and frequency calculations are necessary. In this regard, the DFT functionals need to be improved to take into account the proper O…O hemibonding energy.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2

Similar content being viewed by others

References

  1. Pribble RN, Zwier TS (1994) Science 265:75

    Article  CAS  Google Scholar 

  2. Liu K, Brown MG, Carter C, Saykally RJ, Gregory JK, Clary DC (1996) Nature 381:501

    Article  CAS  Google Scholar 

  3. Bumham CJ, Xantheas SS, Miller MA, Applegate BE, Miller RE (2002) J Chem Phys 117:1109

    Article  Google Scholar 

  4. Kim KS, Dupuis M, Lie GC, Clementi E (1986) Chem Phys Lett 131:451

    Article  CAS  Google Scholar 

  5. Franken KA, Jalaie M, Dykstra CE (1992) Chem Phys Lett 198:59

    Article  CAS  Google Scholar 

  6. Kim J, Kim KS (1998) J Chem Phys 109:5886

    Article  CAS  Google Scholar 

  7. Xantheas SS, Dunning TH (1992) J Phys Chem 96:7505

    Article  CAS  Google Scholar 

  8. Lee HM, Suh SB, Lee JY, Tarakeshwar P, Kim KS (2000) J Chem Phys 112:9759

    Article  CAS  Google Scholar 

  9. Buck U, Huisken F (2000) Chem Rev 100:3863

    Article  CAS  Google Scholar 

  10. Jorgensen P, Forster JS, Hvelplund P, Nielsen SB, Tomita S (2001) J Chem Phys 115:5101

    Article  CAS  Google Scholar 

  11. Kolaski M, Lee HM, Pak C, Kim KS (2008) J Am Chem Soc 130:103

    Article  CAS  Google Scholar 

  12. Sheu WS, Chiou MF (2011) J Phys Chem A 115:99

    Article  CAS  Google Scholar 

  13. Kim J, Lee HM, Suh SB, Majumdar D, Kim KS (2000) J Chem Phys 113:5259

    Article  CAS  Google Scholar 

  14. Xantheas SS, Dunning TH (1994) J Phys Chem 98:13489

    Article  CAS  Google Scholar 

  15. Lee HM, Kim D, Kim KS (2002) J Chem Phys 116:5509

    Article  CAS  Google Scholar 

  16. Kolaski M, Lee HM, Choi YC, Kim KS, Tarakeshwar P, Miller DJ, Lisy JM (2007) J Chem Phys 126:074302

    Article  Google Scholar 

  17. Gonzalez BS, Hernandez-Rojas J, Wales DJ (2005) Chem Phys Lett 412:23

    Article  CAS  Google Scholar 

  18. Lee EC, Lee HM, Tarakeshwar P, Kim KS (2003) J Chem Phys 119:7725

    Article  CAS  Google Scholar 

  19. Derepas AL, Soudan JM, Brenner V, Dognon JP, Ph Millie (2002) J Comput Chem 23:1013

    Article  CAS  Google Scholar 

  20. Lee HM, Kim J, Lee S, Mhin BJ, Kim KS (1999) J Chem Phys 111:3995

    Article  CAS  Google Scholar 

  21. Glendening ED, Feller D (1995) J Phys Chem 99:3060

    Article  CAS  Google Scholar 

  22. Park J, Kolaski M, Lee HM, Kim KS (2004) J Chem Phys 121:3108

    Article  CAS  Google Scholar 

  23. Miller DJ, Lisy JM (2008) J Am Chem Soc 130:15393

    Article  CAS  Google Scholar 

  24. Coe JV, Lee GH, Eaton JG, Arnold ST, Sarkas HW, Bowen KH (1990) J Chem Phys 92:3980

    Article  CAS  Google Scholar 

  25. Tachikawa H (2010) J Phys Chem A 114:10309

    Article  CAS  Google Scholar 

  26. Takayanagi T, Yoshikawa T, Motegi H, Shiga M (2009) Chem Phys Lett 482:195

    Article  CAS  Google Scholar 

  27. Yagi K, Okano Y, Sato T, Kawashima Y, Tsuneda T, Hirao K (2008) J Phys Chem A 112:9845

    Article  CAS  Google Scholar 

  28. Lee HM, Suh SB, Tarakeshwar P, Kim KS (2005) J Chem Phys 122:044309

    Article  Google Scholar 

  29. Jacobson LD, Herbert JM (2010) J Chem Phys 133:154506

    Article  Google Scholar 

  30. Lee HM, Lee S, Kim KS (2003) J Chem Phys 119:187

    Article  CAS  Google Scholar 

  31. Griffin GB, Young RM, Ehrler OT, Neumark DM (2009) J Chem Phys 131:194302

    Article  Google Scholar 

  32. Lee HM, Suh SB, Kim KS (2003) J Chem Phys 118:9981

    Article  CAS  Google Scholar 

  33. Jiang JC, Wang YS, Chang HC, Lin SH, Lee YT, Niedner-Schatteburg G, Chang HC (2000) J Am Chem Soc 122:1398

    Article  CAS  Google Scholar 

  34. Lee HM, Tarakeshwar P, Park J, Kolaski MR, Yoon YJ, Yi HB, Kim WY, Kim KS (2004) J Phys Chem A 108:2949

    Article  CAS  Google Scholar 

  35. Park M, Shin I, Singh NJ, Kim KS (2007) J Phys Chem A 111:10692

    Article  CAS  Google Scholar 

  36. Singh NJ, Olleta AC, Kumar A, Park M, Yi HB, Bandyopadhyay I, Lee HM, Tarakeshwar P, Kim KS (2006) Theor Chem Acc 115:127

    Article  CAS  Google Scholar 

  37. Fishman VN, Grabowski JJ (1999) J Phys Chem A 103:4879

    Article  CAS  Google Scholar 

  38. Dopfer O (2000) J Phys Chem A 104:11693

    Article  CAS  Google Scholar 

  39. Dopfer O, Roth D, Maier JP (2000) J Phys Chem A 104:11702

    Article  CAS  Google Scholar 

  40. Dopfer O, Roth D, Maier JP (2001) J Chem Phys 114:7081

    Article  CAS  Google Scholar 

  41. Hunter EPL, Lias SG (1998) J Phys Chem Ref Data 27:413

    Article  CAS  Google Scholar 

  42. Liu K, Cruzan JD, Saykally RJ (1996) Science 271:929

    Article  CAS  Google Scholar 

  43. Bednarek J, Plonka A, Hallbrucker A, Mayer E (1998) Radiat Phys chem 53:635

    Article  CAS  Google Scholar 

  44. Garrett BC, Dixon DA, Camaioni DM et al (2005) Chem Rev 105:355

    Article  CAS  Google Scholar 

  45. Angel L, Stace AJ (2001) Chem Phys Lett 345:277

    Article  CAS  Google Scholar 

  46. Barnett RN, Landman U (1995) J Phys Chem 99:17305

    Article  CAS  Google Scholar 

  47. Barnett RN, Landman U (1997) J Phys Chem A 101:164

    Article  CAS  Google Scholar 

  48. Novakovskaya YV, Stepanov NF (1999) J Phys Chem A 103:3285

    Article  CAS  Google Scholar 

  49. Kamarchik E, Kostko O, Bowman JM, Ahmed M, Krylov AI (2010) J Chem Phys 132:194311

    Article  Google Scholar 

  50. Cheng Q, Evangelista FA, Simmonett AC, Yamaguchi Y, Schaefer HF (2009) J Phys Chem A 113:13779

    Article  CAS  Google Scholar 

  51. Muller IB, Cederbaum LS (2006) J Chem Phys 125:204305

    Article  Google Scholar 

  52. Tachikawa H (2004) J Phys Chem A 108:7853

    Article  CAS  Google Scholar 

  53. Sodupe M, Bertran J, Rodrigues-Santiago L, Baerends EJ (1999) J Phys Chem A 103:166

    Article  CAS  Google Scholar 

  54. Gruning M, Gritsenko OV, van Gisbergen SJA, Baerends EJ (2001) J Phys Chem A 105:9211

    Article  Google Scholar 

  55. Pieniazek PA, VandeVondele J, Jungwirth P, Krylov AI, Bradforth SE (2008) J Phys Chem A 112:6159

    Article  CAS  Google Scholar 

  56. Lee HM, Kim KS (2009) J Chem Theory Comput 5:976

    Article  CAS  Google Scholar 

  57. Kim H, Lee HM (2009) J Phys Chem A 113:6859

    Article  CAS  Google Scholar 

  58. Lynch BJ, Fast PL, Harris M, Truhlar DG (2000) J Phys Chem A 104:4811

    Article  CAS  Google Scholar 

  59. Yoon J, Kim SK, Singh NJ, Kim KS (2006) Chem Soc Rev 35:355

    Article  CAS  Google Scholar 

  60. Ihm H, Yun S, Kim HG, Kim JK, Kim KS (2002) Org Lett 4:2897

    Article  CAS  Google Scholar 

  61. Helgaker T, Ruden TA, Jorgensen P, Olsen J, Klopper W (2004) J Phys Org Chem 17:913

    Article  CAS  Google Scholar 

  62. Min SK, Lee EC, Lee HM, Kim DY, Kim D, Kim KS (2008) J Comput Chem 29:1208

    Article  CAS  Google Scholar 

  63. Lee EC, Kim D, Jurecka P, Tarakeshwar P, Hobza P, Kim KS (2007) J Phys Chem A 111:3446

    Article  CAS  Google Scholar 

  64. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA Jr, Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Salvador P, Dannenberg JJ, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Baboul AG, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Andres JL, Gonzalez C, Head-Gordon M, Replogle ES, Pople JA (2003) GAUSSIAN 03, Revision A.1. Gaussian Inc., Pittsburgh

    Google Scholar 

  65. Amos RD, Bernhardsson A, Berning A, Celani P, Cooper DL, Deegan MJO, Dobbyn AJ, Eckert F, Hampel C, Hetzer G, Knowles PJ, Korona T, Lindh R, Lloyd AW, McNicholas SJ, Manby FR, Meyer W, Mura ME, Nicklass A, Palmieri P, Pitzer R, Rauhut G, Schutz M, Schumann U, Stoll H, Stone AJ, Tarroni R, Thorsteinsson T, Werner HJ (2006) MOLPRO, a package of ab initio programs designed by Werner HJ, Knowles PJ, version 2002.6

  66. Fraley PE, Rao KN (1969) J Mol Spectrosc 29:348

    Article  CAS  Google Scholar 

Download references

Acknowledgments

This work is dedicated to Professor Shigeru Nagase on the occasion of his 65th birthday. We are grateful for the financial support by KISTI (KSC-2011-G3-02).

Author information

Authors and Affiliations

  1. Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology, Pohang, 790-784, Korea

    Han Myoung Lee & Kwang S. Kim

Authors
  1. Han Myoung Lee
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Kwang S. Kim
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding authors

Correspondence to Han Myoung Lee or Kwang S. Kim.

Additional information

Dedicated to Professor Shigeru Nagase on the occasion of his 65th birthday and published as part of the Nagase Festschrift Issue.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Lee, H.M., Kim, K.S. Water trimer cation. Theor Chem Acc 130, 543–548 (2011). https://doi.org/10.1007/s00214-011-1047-0

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s00214-011-1047-0

Keywords

Search

Navigation