Skip to main content
SpringerLink
Log in

On Two Recent Developments in the Description of Molecular Properties in Solution by Using the Polarizable Continuum Model (PCM): The Coupled-Cluster Theory and the Molecules at Extreme Pressures

  • Chapter
  • First Online:
Practical Aspects of Computational Chemistry II

Abstract

A summary of the key aspects of polarizable continuum model (PCM) for the calculations of molecular properties in solution is accompanied with the description of some new computational features recently introduced within the PCM framework. These features regard the extension of the quantum-mechanical description of the solute to the coupled-cluster level and the description of the effects of the extreme pressure on the molecular properties.

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

Access this chapter

Log in via an institution
Chapter
USD 29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD 169.00
Price excludes VAT (USA)
  • Available as EPUB and PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 219.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info
Hardcover Book
USD 219.99
Price excludes VAT (USA)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

Notes

  1. 1.

    More specifically, H(0) N is defined as

    $$\begin{array}{rcl} H{(0)}_{N} = {H}_{N}^{o} +{ \bar{\mathbf{Q}}}_{ HF}{\mathbf{V}}_{N},& & \\ \end{array}$$

    where H N o is the normal-ordered Hamiltonian of the isolated molecule, and \({\bar{\mathbf{Q}}}_{HF}\) collects the Hartree-Fock polarization charges.

References

  1. Tomasi J, Persico M (1994) Chem Rev 94:2027

    Article  CAS  Google Scholar 

  2. Cramer CJ, Truhlar DG (1999) Chem Rev 99:2161

    Article  CAS  Google Scholar 

  3. Tomasi J, Mennucci B, Cammi R (2005) Chem Rev 105:2999

    Article  CAS  Google Scholar 

  4. Miertuš S, Scrocco E, Tomasi J (1981) Chem Phys 55:117

    Article  Google Scholar 

  5. Tomasi J (2011) Wired: computational molecular science. Wiley, Hoboken

    Google Scholar 

  6. Cancès, MB, Tomasi J (1997) J Chem Phys 107:3032

    Article  Google Scholar 

  7. Barone V, Cossi M (1998) J Phys Chem A 102:1995

    Article  CAS  Google Scholar 

  8. Tomasi J, Cammi R, Mennucci B, Cappelli C, Corni S (2002) Phys Chem Chem Phys 4:5697

    Article  CAS  Google Scholar 

  9. Tomasi J (2007) In: Mennucci M, Cammi R (eds) Continuum solvation models in chemical physics. Wiley, New York, pp 1–28

    Chapter  Google Scholar 

  10. Bonaccorsi R, Ghio C, Tomasi J (1982) In: Carb R (ed) Current aspects of quantum chemistry 1981. Elsevier, Amsterdam, pp 407–425

    Google Scholar 

  11. Aguilar MA, Olivares del Valle FJ, Tomasi J (1993) J Chem Phys 98:7375

    Google Scholar 

  12. Cammi R, Tomasi J (1995) Int J Quantum Chem Quantum Chem Symp 29:465

    Article  CAS  Google Scholar 

  13. Mennucci B, Cammi R, Tomasi J (1998) J Chem Phys 109:2798

    Article  CAS  Google Scholar 

  14. Amovilli C, Mennucci B, Floris FM (1998) J Phys Chem B 102:3023

    Article  CAS  Google Scholar 

  15. Cossi M, Barone V, Robb MA (1999) J Chem Phys 111:5295

    Article  CAS  Google Scholar 

  16. Cammi R, Frediani L, Mennucci B, Tomasi J, Ruud K, Mikkelsen KV (2002) J Chem Phys 117:13

    Article  CAS  Google Scholar 

  17. Cammi R, Corni S, Mennucci B, Tomasi J (2005) J Chem Phys 122:104513

    Article  CAS  Google Scholar 

  18. Corni S, Cammi R, Mennucci B, Tomasi J (2005) J Chem Phys 123:134512

    Article  CAS  Google Scholar 

  19. Caricato M, Mennucci B, Tomasi J, Ingrosso F, Cammi R, Corni S, Scalmani G (2006) J Chem Phys 124:124520

    Article  Google Scholar 

  20. Improta R, Barone V, Scalmani G, Frisch MJ (2006) J Chem Phys 125:054103

    Article  Google Scholar 

  21. Caricato M, Mennucci B, Tomasi J (2004) J Phys Chem A 108:6248

    Article  CAS  Google Scholar 

  22. Cammi R, Mennucci B, Tomasi J (2000) J Phys Chem A 104:5631

    Article  CAS  Google Scholar 

  23. Scalmani G, Frisch MJ, Mennucci B, Tomasi J, Cammi R, Barone V (2006) J Chem Phys 124:094107

    Article  Google Scholar 

  24. Böttcher CJF (1973) Theory of electric polarization, vol 1. Elsevier, Amsterdam

    Google Scholar 

  25. Cammi R, Mennucci B, Tomasi J (1998) J Phys Chem A 102:870

    Article  CAS  Google Scholar 

  26. Cammi R, Cossi M, Tomasi J (1996) J Chem Phys 104:4611

    Article  CAS  Google Scholar 

  27. Cammi R, Cossi M, Mennucci B, Tomasi J (1996) J Chem Phys 105:10556

    Article  CAS  Google Scholar 

  28. Cammi R, Mennucci B (1999) J Chem Phys 110:9877

    Article  CAS  Google Scholar 

  29. Cammi R, Frediani L, Mennucci B, Ruud K (2003) J Chem Phys 119:5818

    Article  CAS  Google Scholar 

  30. Cammi R (1998) J Chem Phys 109:3185

    Article  CAS  Google Scholar 

  31. Cammi R, Mennucci B, Tomasi J (1999) J Chem Phys 110:7627

    Article  CAS  Google Scholar 

  32. Mennucci B, Cammi R, Tomasi J (1999) Int J Quantum Chem 75:767

    Article  CAS  Google Scholar 

  33. Mennucci B, Martinez JM, Tomasi J (2001) J Phys Chem A 105:7287

    Article  CAS  Google Scholar 

  34. Mennucci B, Cammi R (2003) Int J Quantum Chem 93:121

    Article  CAS  Google Scholar 

  35. Ruud K, Frediani L, Cammi R, Mennucci B (2003) Int J Mol Sci 4:119

    Article  CAS  Google Scholar 

  36. Cammi R, Tomasi J (1994) J Chem Phys 101:3888

    Article  CAS  Google Scholar 

  37. Cammi R, Mennucci B, Tomasi J (1999) J Phys Chem A 103:9100

    Article  CAS  Google Scholar 

  38. Mennucci B, Cammi R, Tomasi J (1999) J Chem Phys 110:7627

    Article  Google Scholar 

  39. Cossi M, Scalmani G, Rega N, Barone V (2002) J Chem Phys 117:43

    Article  CAS  Google Scholar 

  40. Cammi R, Mennucci B, Pomelli C, Cappelli C, Corni S, Frediani L, Trucks GW, Frisch MJ (2004) Theor Chem Acc 111:66

    Article  CAS  Google Scholar 

  41. Scalmani G, Barone V, Kudin KN, Pomelli C, Scusceria GE, Frisch MJ (2004) Theor Chem Acc 111:90

    Article  CAS  Google Scholar 

  42. Olivares del Valle FJ, Tomasi J (1987) Chem Phys 114:231

    Google Scholar 

  43. Olivares del Valle FJ, Aguilar M, Tolosa S, Contador JC, Tomasi J (1990) Chem Phys 143:371

    Google Scholar 

  44. Cammi R, Cappelli C, Corni S, Tomasi J (2000) J Phys Chem A 104:9874

    Article  CAS  Google Scholar 

  45. Cappelli C, da Silva CO, Tomasi J (2001) J Mol Struct (Theochem) 544:191

    Article  CAS  Google Scholar 

  46. Cappelli C (2007) In: Mennucci M, Cammi R (eds) Continuum solvation models in chemical physics. Wiley, New York, pp 167–179

    Google Scholar 

  47. Cappelli C, Corni S, Cammi R, Mennucci B, Tomasi J (2000) J Chem Phys 113:11270

    Article  CAS  Google Scholar 

  48. Cappelli C, Corni S, Tomasi J (2001) J Chem Phys 115:5531

    Article  CAS  Google Scholar 

  49. Corni S, Cappelli C, Cammi R, Tomasi J (2001) J Phys Chem A 105:8319

    Article  Google Scholar 

  50. Gontrani L, Mennucci B, Tomasi J (2000) J Mol Struct (THEOCHEM) 500:113

    Article  CAS  Google Scholar 

  51. Cappelli C, Corni S, Mennucci B, Cammi R, Tomasi J (2000) J Phys Chem A 106:12331

    Article  Google Scholar 

  52. Stephens PJ, Devlin FJ, Cheeseman JR, Frisch MJ, Mennucci B, Tomasi J (2000) Tetrahedron Asymmetry 11:2437

    Article  Google Scholar 

  53. Mennucci B, Tomasi J, Cammi R, Cheeseman JR, Frisch MJ, Devlin FJ, Gabriel S, Stephens PJ (2002) J Phys Chem A 106:6102

    Article  CAS  Google Scholar 

  54. da Silva CO, Mennucci B, Vreven T (2004) J Org Chem 69:8161

    Article  Google Scholar 

  55. Pecul M, Lamparska E, Cappelli C, Frediani L, Ruud K (2006) J Phys Chem A 110:2807

    Article  CAS  Google Scholar 

  56. Mennucci B, Cappelli C, Cammi R, Tomasi J (2011) Chirality 23:717–729

    Article  CAS  Google Scholar 

  57. Cammi R (2009) J Chem Phys 131:164104

    Article  CAS  Google Scholar 

  58. Cammi R (2010) Int J Quantum Chem 110:3040

    Article  CAS  Google Scholar 

  59. Cammi R, Fukuda R, Ehara M, Nakatsuji H (2010) J Chem Phys 133:024104

    Article  Google Scholar 

  60. Caricato M, Scalmani G, Trucks GW, Frisch MJ (2010) J Phys Chem Lett 1:2369

    Article  CAS  Google Scholar 

  61. Caricato M, Scalmani G, Frisch MJ (2011) J Chem Phys 134:244113

    Article  Google Scholar 

  62. Caricato M (2011) J Chem Phys 135:074113

    Article  Google Scholar 

  63. Fukuda R, Cammi R, Ehara M, Nakatsuji H (2011) J Chem Phys 134:104109

    Article  Google Scholar 

  64. Cammi R (2012) Int J Quantum Chem 112:2547–2560

    Article  CAS  Google Scholar 

  65. (a) Bartlett RJ (1995) In: Yarkony D (ed) Modern electronic structure theory, vol 2. World Scientific, Singapore, pp 1047–1131; (b) Gauss J (1999) Coupled-cluster theory. In: Schleyer PvR (ed) Encyclopedia of computational chemistry, vol I. Wiley, New York, pp 617–636 (d) Bartlett RJ, Musiał M (2007) Rev Mod Phys 79:291

    Google Scholar 

  66. Hemsley RJ (2000) Ann Rev Phys Chem 51:763

    Article  Google Scholar 

  67. Ceppatelli M, Santoro M, Bini R, Schettino V (2000) J Chem Phys 113:5991

    Article  CAS  Google Scholar 

  68. Citroni M, Ceppatelli M, Bini R, Schettino V (2002) Science 295:2058

    Article  CAS  Google Scholar 

  69. McMillan PF (2002) Nat Mater 1:18

    Article  Google Scholar 

  70. Schettino V, Bini R (2003) Phys Chem Chem Phys 5:1951

    Article  CAS  Google Scholar 

  71. Schettino V, Bini R, Ceppatelli M, Ciabini L, Citroni M (2005) Adv Chem Phys 131:105

    Article  CAS  Google Scholar 

  72. Mao HK, Herschbach DR (2005) In: Manaa R (ed) Chemistry under extreme conditions. Elsevier, Amsterdam, p 189

    Google Scholar 

  73. Schettino V, Bini R (2007) Chem Soc Rev 36:869

    Article  CAS  Google Scholar 

  74. Mugnai M, Cardini G, Schettino V (2004) Phys Rev B 70:020101(R)

    Google Scholar 

  75. Mugnai M, Pagliai M, Cardini G, Schettino V (2008) J Chem Theo Comp 4:646

    Article  CAS  Google Scholar 

  76. Cammi R, Verdolino V, Mennucci B, Tomasi J (2008) Chem Phys 344:135

    Article  CAS  Google Scholar 

  77. Wigner EP, Huntington H (1935) J Chem Phys 3:764

    Article  CAS  Google Scholar 

  78. Byers Brown W (1958) J Chem Phys 28:522

    Google Scholar 

  79. Marc G, McMillan WG (1985) Adv Chem Phys 58:209

    Article  CAS  Google Scholar 

  80. Ludeña EV (1978) J Chem Phys 69:1770

    Article  Google Scholar 

  81. LeSar R, Herschbach DR (1981) J Phys Chem 85:2798

    Article  CAS  Google Scholar 

  82. Cruz SA, Soullard J (2004) Chem Phys Lett 391:138

    Article  CAS  Google Scholar 

  83. Amovilli C, Mennucci B (1997) J Phys Chem B 101:1051

    Article  CAS  Google Scholar 

  84. Frisch MJ et al (2009) Gaussian 09. Pitsburgh, Gaussian Inc

    Google Scholar 

  85. Becke AD (1993) J Chem Phys 98:5648

    Article  CAS  Google Scholar 

  86. Hehre WJ, Ditchfield R, Pople JA (1972) J Chem Phys 56:2257

    Article  CAS  Google Scholar 

  87. Moroni L, Ceppatelli M, Gellini C, Salvi PR, Bini R (2002) Phys Chem Chem Phys 4:5761

    Article  CAS  Google Scholar 

Download references

Acknowledgements

The author thanks the editors Prof. J. Lecszynski and Dr. M. Shukla for the invitation to give a contribution to this volume celebrating the Current Trends in Computational Chemistry (CTCC) conference series.

Author information

Authors and Affiliations

  1. Dipartimento di Chimica G.I.A.F, Università di Parma, I-43100, Parma, Italy

    R. Cammi

Authors
  1. R. Cammi
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to R. Cammi .

Editor information

Editors and Affiliations

  1. Jackson State University, P.O. Box 17910, 1400 Lynch St., Jackson, 39217, Mississippi, USA

    Jerzy Leszczynski

  2. Dept. Chemistry, Jackson State University, J. R. Lynch St. 1325, Jackson, 39217, Mississippi, USA

    Manoj K. Shukla

Rights and permissions

Reprints and permissions

Copyright information

© 2012 Springer Science+Business Media Dordrecht

About this chapter

Cite this chapter

Cammi, R. (2012). On Two Recent Developments in the Description of Molecular Properties in Solution by Using the Polarizable Continuum Model (PCM): The Coupled-Cluster Theory and the Molecules at Extreme Pressures. In: Leszczynski, J., Shukla, M. (eds) Practical Aspects of Computational Chemistry II. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-0923-2_1

Download citation

Publish with us

Policies and ethics

Search

Navigation