Bonding in molecular crystals from the local electronic pressure viewpointFootnote^*

* This paper is dedicated to Professor Andreas Savin on the occasion of his 65th birthday.

References

• E. Madelung, Z. Phys. 40, 322 (1926).
   Google Scholar
• S.T. Epstein, J. Chem. Phys. 63, 3573 (1975).
   Web of Science ®Google Scholar
• S.K. Ghosh and B.M. Deb, Phys. Rep. 92, 1 (1982).
   Web of Science ®Google Scholar
• J. Tao, X. Gao, G. Vignale, and I.V. Tokatly, Phys. Rev. Lett. 103, 086401 (2009).
   PubMed Web of Science ®Google Scholar
• X. Gao, J. Tao, G. Vignale, and I.V. Tokatly, Phys. Rev. B 81, 195106 (2010).
   Web of Science ®Google Scholar
• B.M. Deb and A.S. Bamzai, Mol. Phys. 35, 5 1349 (1978).
   Web of Science ®Google Scholar
• B.M. Deb and A.S. Bamzai, Mol. Phys. 38, 6, 2069 (1979).
   Web of Science ®Google Scholar
• R.F.W. Bader and H. Essen, J. Chem. Phys. 80, 1943 (1984).
   Web of Science ®Google Scholar
• O.H. Nielsen and R.M. Martin, Phys Rev Letts. 50, 697 (1983).
   Web of Science ®Google Scholar
• O.H. Nielsen and R.M. Martin, Phys. Rev. B32, 3780 (1985).
   Web of Science ®Google Scholar
• N.O. Folland, Phys. Rev. B 34, 8296 (1986).
   PubMed Web of Science ®Google Scholar
• M.J. Godfrey, Phys. Rev. B 37, 10176 (1988).
   PubMed Web of Science ®Google Scholar
• Yu.A. Uspenskii, P. Ziesche, and J. Gräfenstein, Z. für Physik B, Condensed Matter, 76, 193 (1989).
   Google Scholar
• J. Graefenstein and P. Ziesche, Phys. Rev. B 53, 7143 (1996).
   PubMed Web of Science ®Google Scholar
• C.L. Rogers and A.M. Rappe, in Fundamental Physics of Ferroelectrics, edited by H. Krakauer (American Institute of Physics, Woodbury, NY, 2001), p. 91.
   Google Scholar
• C.L. Rogers and A.M. Rappe, Phys. Rev. B65, 224117 (2002).
   Web of Science ®Google Scholar
• A. Tachibana, Int. J. Quant. Chem. 100, 981 (2004).
   Web of Science ®Google Scholar
• A. Tachibana, J. Mol. Model. 11, 301 (2005).
   PubMed Web of Science ®Google Scholar
• R. Maranganti, P. Sharma, and L. Wheeler, J. Aerospace Eng. 20, 22 (2007).
   Web of Science ®Google Scholar
• P. Szarek, Y. Sueda, and A. Tachibana, J. Chem. Phys. 129, 094102 (2008).
   PubMed Web of Science ®Google Scholar
• R. Maranganti and P. Sharma, Proc. Royal Soc. A 466, 2097 (2010).
   Google Scholar
• A. Tachibana, J. Molec. Struct. (Theochem). 943, 138 (2010).
   Web of Science ®Google Scholar
• J.S.M. Anderson, P. Ayers, and J.I.R. Hernandez, J. Phys. Chem. A114, 8884 (2010).
   Web of Science ®Google Scholar
• L. Cohen, J. Phys. Chem. A115, 12919 (2011).
   Web of Science ®Google Scholar
• P. Dem'yanov and P. Polestshuk, Chem. Eur. J. 18, 4982 (2012).
   PubMed Web of Science ®Google Scholar
• A. Martín Pendás and J. Hernández-Trujillo, J. Chem. Phys. 137, 134101 (2012).
   PubMed Web of Science ®Google Scholar
• K. Finzel and M. Kohout, Theor. Chem. Acc. 132, 1392 (2013).
   Web of Science ®Google Scholar
• J.R. Maza, S. Jenkins, S.R. Kirk, J.S.M. Anderson, and P.W. Ayers, Phys. Chem. Chem. Phys. 15, 17823 (2013).
   PubMed Web of Science ®Google Scholar
• K. Finzel, Int. J. Quant. Chem. 114, 568 (2014).
   Web of Science ®Google Scholar
• N.J. Ramer, E.J. Mele, and A.M. Rappe, Ferroelectrics 206, 31 (1998).
   Web of Science ®Google Scholar
• A. Tachibana, J. Chem. Phys. 115, 3497 (2001).
   Web of Science ®Google Scholar
• A. Guevara-Garcia, P.W. Ayers, S. Jenkins, S.R. Kirk, E. Echegaray, and A. Toro-Labbe, Top. Curr. Chem. 351, 103 (2014).
   PubMed Web of Science ®Google Scholar
• K. Ichikawa, H. Nozaki, N. Komazawa, and A. Tachibana, AIP Adv. 2, 042195 (2012).
   Web of Science ®Google Scholar
• A. Tachibana, Ind. J. Chem. 53A, 1031 (2014).
   Google Scholar
• J. Tao, S. Liu, F. Zheng, and A.M. Rappe, Phys. Rev. B 92, 060401(R) (2015).
   Web of Science ®Google Scholar
• P.W. Ayers, R.G. Parr, and A. Nagy, Int. J. Quant. Chem. 90, 309 (2002).
   Web of Science ®Google Scholar
• R.F.W. Bader, Atoms in Molecules: A Quantum Theory (Oxford University Press, Oxford, 1994).
   Google Scholar
• R.F.W. Bader, P.J. MacDougall, and C.D.H. Lau, J. Am. Chem. Soc. 106, 1594 (1984).
   Web of Science ®Google Scholar
• R.G. Gillespie and I. Hargittai, The VSEPR Model of Molecular Geometry (Allyn and Bacon, Boston, 1991).
   Google Scholar
• R.J. Gillespie and P.L.A. Popelier, Molecular Geometry and Chemical Bonding: From Lewis to Electron Densities (Oxford University Press, New York, 2001).
   Google Scholar
• X. Fradera, V. Austin, and R.F.W. Bader, J. Phys. Chem. A103, 304 (1999).
   Web of Science ®Google Scholar
• A.D. Becke and K.E. Edgecombe, J. Chem. Phys. 92, 5397 (1990).
   Web of Science ®Google Scholar
• A. Savin, A.D. Becke, J. Flad, R. Nesper, H. Preuss, and H. von Schnering, Angew, Chem. Int. Ed. Engl. 30, 409 (1991).
   Web of Science ®Google Scholar
• M. Kohout, Int. J. Quant. Chem. 97, 651 (2004).
   Web of Science ®Google Scholar
• M. Kohout, K. Pernal, F.R. Wagner, and Y. Grin, Theor. Chem. Acc. 112, 453 (2004).
   Web of Science ®Google Scholar
• M. Kohout, K. Pernal, F.R. Wagner, and Y. Grin, Theor. Chem. Acc. 113, 287 (2005).
   Web of Science ®Google Scholar
• H.L. Schmider and A.D. Becke, J. Mol. Struct. (Theochem) 527, 51 (2000).
   Web of Science ®Google Scholar
• H.L. Schmider and A.D. Becke, J. Chem. Phys. 116, 3184 (2002).
   Web of Science ®Google Scholar
• G. Hunter, Int. J. Quant. Chem. 9, 237 (1975).
   Web of Science ®Google Scholar
• A. Savin, in Reviews of Modern Quantum Chemistry. A Celebration of the Contributions of Robert G Parr, edited by K.D. Sen, Vol. 1. (World Scientific, Singapore, 2002), p. 43.
   Google Scholar
• E. Cancès, R. Keriven, F. Lodier, and A. Savin, Theor. Chem. Acc. 111, 373 (2004).
   Web of Science ®Google Scholar
• M. Causà and A. Savin, J. Phys. Chem. A115, 13139 (2011).
   Web of Science ®Google Scholar
• R.F.W. Bader and G.L. Heard, J. Chem. Phys. 111, 8789 (1999).
   Web of Science ®Google Scholar
• H.J. Bohórquez and R.J. Boyd, J. Chem. Phys. 129, 024110 (2008).
   PubMed Web of Science ®Google Scholar
• H.J. Bohórquez and R.J. Boyd, Theor. Chem. Acc. 127, 393 (2010).
   Web of Science ®Google Scholar
• H.J. Bohórquez, C. Matta, and R.J. Boyd, Int. J. Quant. Chem. 110, 2418 (2010).
   Web of Science ®Google Scholar
• P. de Silva, J. Korchowiec, and T.A. Wesolowski, ChemPhysChem. 13, 3462 (2012).
   PubMed Web of Science ®Google Scholar
• P. de Silva and C. Corminboeuf, J. Chem. Theory Comput. 10, 3745 (2014).
   PubMed Web of Science ®Google Scholar
• R.F. Nalewajski, A.M. Köster, and S. Escalante, J. Phys. Chem. 109, 10038 (2005).
   PubMed Web of Science ®Google Scholar
• V.G. Tsirelson, A.I. Stash, and S. Liu, J. Chem. Phys. 133, 114110 (2010).
   PubMed Web of Science ®Google Scholar
• V.G. Tsirelson, A.I. Stash, V.V. Karasiev, and S. Liu, Comput. Theor. Chem. 1006, 92 (2013).
   Web of Science ®Google Scholar
• A.A. Astakhov and V.G. Tsirelson, Chem. Phys. 435, 49 (2014).
   Web of Science ®Google Scholar
• R.P. Sagar, A.C.T. Ku, V.H. Smith, and A.M. Simas, J. Chem. Phys. 88, 4367 (1988).
   Web of Science ®Google Scholar
• H. Schmider, R.P. Sagar, and V.H. Smith, J. Chem. Phys. 94, 8627 (1991).
   Web of Science ®Google Scholar
• The Chemical Bond: Fundamental Aspects of Chemical Bonding, edited by G. Frenking and S. Shaik (Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, 2014).
   Google Scholar
• P.L. Ayers, R.J. Boyd, P. Bultinck, M. Caffarel, R. Carbó-Dorca, M. Causá, J. Cioslowski, J. Contreras-Garcia, D.L. Cooper, P. Coppens, C. Gatti, S. Grabowsky, P. Lazzeretti, P. Macchi, Á. Martín Pendás, P.L.A. Popelier, K. Ruedenberg, H. Rzepa, A. Savin, A. Sax, W.H.E. Schwarz, S. Shahbazian, B. Silvi, M. Solà, and V. Tsirelson, Comput. Theor. Chem. 1053, 2 (2015).
   Web of Science ®Google Scholar
• J. Tao, G. Vignale, and I.V. Tokatly, Phys. Rev. Lett. 100, 206405 (2008).
   PubMed Web of Science ®Google Scholar
• J. Tao, S. Liu, F. Zheng, and A.M. Rappe, Phys. Rev. B 92, 060401(R) (2015).
   Web of Science ®Google Scholar
• V.G. Tsirelson and R.P. Ozerov,Electron Density and Bonding in Crystals: Principles, Theory and X-Ray Diffraction Experiments in Solid State Physics and Chemistry (Institute of Physics Publ., Bristol and Philadelphia, 1996).
   Google Scholar
• L.D. Landau and E.M. Lifshitz, A Course of Theoretical Physics. Theory of Elasticity, Vol. 7, 3rd ed. (Butterworth Heinemann, Oxford, 1986).
   Google Scholar
• R.G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989).
   Google Scholar
• R.M. Dreizler and E.K.U. Gross, Density Functional Theory: An Approach to the Quantum Many-Body Problem (Springer-Verlag, New York, 1990).
   Google Scholar
• I.V. Tokatly, Phys. Rev. B 71, 165104 (2005).
   Web of Science ®Google Scholar
• I.V. Tokatly, Phys. Rev. B 75, 125105 (2007).
   Web of Science ®Google Scholar
• Recent Progress in Orbital-free Density Functional Theory, edited by T.A. Wesolowski and Y.A. Wang. Recent Advances in Computational Chemistry, Vol. 6. (World Scientific Publishing, Singapore, 2013).
   Google Scholar
• D.A. Kirzhnits, Sov. Phys. JETP 5, 64 (1957).
   Google Scholar
• A.A. Аstakhov, A.I. Stash, and V.G. Tsirelson. Int. J. Quant. Chem. (2015) doi:10.1002/qua.24957
   PubMed Web of Science ®Google Scholar
• V. Tsirelson, Acta Cryst. B 58, 632 (2002).
   PubMed Web of Science ®Google Scholar
• V.G. Tsirelson, in The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design, edited by C. Matta and R. Boyd (Wiley-VCH, Weinheim, 2007), Chap. 10, p. 259.
   Google Scholar
• N.Hansen and P. Coppens, Acta Cryst. A 34, 909 (1978).
   Web of Science ®Google Scholar
• H.B. Burgi, S.C. Capelli, A.E. Goeta, J.A.K. Howard, M.A. Spackman, and D.S. Yufit, Chem. Eur. J. 8, 3512 (2002).
   PubMed Web of Science ®Google Scholar
• S. Parsons ( personal communication) (2015).
   Google Scholar
• L.J. Farrugia and C. Evans, J. Phys. Chem. A 109, 8834 (2005).
   PubMed Web of Science ®Google Scholar
• P. Macchi and P. Coppens, Acta Cryst A 57, 656 (2001).
   PubMed Web of Science ®Google Scholar
• A. Stash and V. Tsirelson, J. Appl. Cryst. 35, 371 (2002).
   Web of Science ®Google Scholar
• A.I. Stash and V.G. Tsirelson, Cryst. Report 50, 209 (2005).
   Web of Science ®Google Scholar
• A. Stash and V. Tsirelson, J. Appl. Cryst. 47, 2086 (2014).
   Web of Science ®Google Scholar
• Y. Grin, A. Savin and B. Silvi, in The Chemical Bond: Fundamental Aspects of Chemical Bonding, Chap. 10, edited by G. Frenking and S. Shaik. (Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, 2014).
   Google Scholar
• E.D. Stevens, Acta. Cryst. B 34, 544 (1978).
   Web of Science ®Google Scholar
• F. Cortes-Guzman and R.F.W. Bader, Coord. Chem. Rev. 249, 633 (2005).
   Web of Science ®Google Scholar
• J. Chatt and L.A. Duncanson, J. Chem. Soc. 2329 (1953).
   Google Scholar
• D. Shriver and P. Atkins, Inorganic Chemistry, 4th ed. (Oxford University Press, Oxford; W.H. Freeman and Co., New York, 2006).
   Google Scholar
• W. Grochala, R. Hoffmann, Ji Feng, and N.W. Ashcroft, Angew. Chem. Int. Ed., 46, 3620 (2007).
   PubMed Web of Science ®Google Scholar
• J.S. Tse and E.V. Boldyreva, in Modern Charge-Density Analysis, edited by C. Gatti and P. Macchi (Springer, Dordrecht, 2012), p. 573.
   Google Scholar
• M. Prencipe and F. Nestola, Phys Chem Minerals 34, 37 (2007).
   Web of Science ®Google Scholar
• J. Contreras-Garcia, P. Mori-Sanchez, B. Silvi, and J.M. Recio, J. Chem. Theor. Comp. 5, 2108 (2009).
   PubMed Web of Science ®Google Scholar
• A.R. Oganov, V.L. Solozhenko, C. Gatti, O.O. Kurakevych, and Y. Le Godec, J. Superhard Mater. 33, 363 (2011).
   Web of Science ®Google Scholar
• W. Zhang, A.R. Oganov, A.F. Goncharov, Q. Zhu, S.E. Boulfelfel, A.O. Lyakhov, E. Stavrou, M. Somayazulu, V.B. Prakapenka, and Z. Konôpková, Sci. 342, 1502 (2013).
   PubMed Web of Science ®Google Scholar
• J. Contreras-García, M. Marqués, J.M. Menéndez, and J.M. Recio, Int. J. Mol. Sci. 16, 8151 (2015).
   PubMed Web of Science ®Google Scholar
• P.W. Ayers and S. Jenkins, J. Chem. Phys. 130, 154104 (2009).
   PubMed Web of Science ®Google Scholar
• A. Guevara-Garcia, E. Echegaray, A. Toro-Labbe, S. Jenkins, S.R. Kirk, and P.W. Ayers, J. Chem. Phys. 134, 234106 (2011).
   PubMed Web of Science ®Google Scholar