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The Bondons: The Quantum Particles of the Chemical Bond

DOI: 10.3390/ijms11114227

Keywords: de Broglie-Bohm theory, Schr?dinger equation, Dirac equation, chemical field, gauge/phase symmetry transformation, bondonic properties, Raman scattering

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By employing the combined Bohmian quantum formalism with the U(1) and SU(2) gauge transformations of the non-relativistic wave-function and the relativistic spinor, within the Schr?dinger and Dirac quantum pictures of electron motions, the existence of the chemical field is revealed along the associate bondon particle ?characterized by its mass ( mΒ), velocity ( v Β), charge ( e Β), and life-time ( t Β). This is quantized either in ground or excited states of the chemical bond in terms of reduced Planck constant ?, the bond energy Ebond and length Xbond, respectively. The mass-velocity-charge-time quaternion properties of bondons’ particles were used in discussing various paradigmatic types of chemical bond towards assessing their covalent, multiple bonding, metallic and ionic features. The bondonic picture was completed by discussing the relativistic charge and life-time (the actual zitterbewegung) problem, i.e., showing that the bondon equals the benchmark electronic charge through moving with almost light velocity. It carries negligible, although non-zero, mass in special bonding conditions and towards observable femtosecond life-time as the bonding length increases in the nanosystems and bonding energy decreases according with the bonding length-energy relationship E bond[ kcal/mol]*X bond[A]=182019, providing this way the predictive framework in which the particle may be observed. Finally, its role in establishing the virtual states in Raman scattering was also established.


[1]  Thomson, JJ. On the structure of the molecule and chemical combination. Philos. Mag?1921, 41, 510–538.
[2]  Hückel, E. Quantentheoretische beitr?ge zum benzolproblem. Z. Physik?1931, 70, 204–286.
[3]  Doering, WV; Detert, F. Cycloheptatrienylium oxide. J. Am. Chem. Soc?1951, 73, 876–877.
[4]  Lewis, GN. The atom and the molecule. J. Am. Chem. Soc?1916, 38, 762–785.
[5]  Langmuir, I. The arrangement of electrons in atoms and molecules. J. Am. Chem. Soc?1919, 41, 868–934.
[6]  Pauling, L. Quantum mechanics and the chemical bond. Phys. Rev?1931, 37, 1185–1186.
[7]  Pauling, L. The nature of the chemical bond. I. Application of results obtained from the quantum mechanics and from a theory of paramagnetic susceptibility to the structure of molecules. J. Am. Chem. Soc?1931, 53, 1367–1400.
[8]  Pauling, L. The nature of the chemical bond II. The one-electron bond and the three-electron bond. J. Am. Chem. Soc?1931, 53, 3225–3237.
[9]  Heitler, W; London, F. Wechselwirkung neutraler Atome und hom?opolare Bindung nach der Quantenmechanik. Z. Phys?1927, 44, 455–472.
[10]  Slater, JC. The self consistent field and the structure of atoms. Phys. Rev?1928, 32, 339–348.
[11]  Slater, JC. The theory of complex spectra. Phys. Rev?1929, 34, 1293–1322.
[12]  Hartree, DR. The Calculation of Atomic Structures; Wiley & Sons: New York, NY, USA, 1957.
[13]  L?wdin, PO. Quantum theory of many-particle systems. I. Physical interpretations by means of density matrices, natural spin-orbitals, and convergence problems in the method of configurational interaction. Phys. Rev?1955, 97, 1474–1489.
[14]  L?wdin, PO. Quantum theory of many-particle systems. II. Study of the ordinary Hartree-Fock approximation. Phys. Rev?1955, 97, 1474–1489.
[15]  L?wdin, PO. Quantum theory of many-particle systems. III. Extension of the Hartree-Fock scheme to include degenerate systems and correlation effects. Phys. Rev?1955, 97, 1509–1520.
[16]  Roothaan, CCJ. New developments in molecular orbital theory. Rev. Mod. Phys?1951, 23, 69–89.
[17]  Pariser, R; Parr, R. A semi - empirical theory of the electronic spectra and electronic structure of complex unsaturated molecules. I. J. Chem. Phys?1953, 21, 466–471.
[18]  Pariser, R; Parr, R. A semi-empirical theory of the electronic spectra and electronic structure of complex unsaturated molecules. II. J. Chem. Phys?1953, 21, 767–776.
[19]  Pople, JA. Electron interaction in unsaturated hydrocarbons. Trans. Faraday Soc?1953, 49, 1375–1385.
[20]  Hohenberg, P; Kohn, W. Inhomogeneous electron gas. Phys. Rev?1964, 136, B864–B871.
[21]  Kohn, W; Sham, LJ. Self-consistent equations including exchange and correlation effects. Phys. Rev?1965, 140, A1133–A1138.
[22]  Pople, JA; Binkley, JS; Seeger, R. Theoretical models incorporating electron correlation. Int. J. Quantum Chem?1976, 10, 1–19.
[23]  Head-Gordon, M; Pople, JA; Frisch, MJ. Quadratically convergent simultaneous optimization of wavefunction and geometry. Int. J. Quantum Chem?1989, 36, 291–303.
[24]  Putz, MV. Density functionals of chemical bonding. Int. J. Mol. Sci?2008, 9, 1050–1095.
[25]  Putz, MV. Path integrals for electronic densities, reactivity indices, and localization functions in quantum systems. Int. J. Mol. Sci?2009, 10, 4816–4940.
[26]  Bader, RFW. Atoms in Molecules-A Quantum Theory; Oxford University Press: Oxford, UK, 1990.
[27]  Bader, RFW. A bond path: A universal indicator of bonded interactions. J. Phys. Chem. A?1998, 102, 7314–7323.
[28]  Bader, RFW. Principle of stationary action and the definition of a proper open system. Phys. Rev. B?1994, 49, 13348–13356.
[29]  Mezey, PG. Shape in Chemistry: An Introduction to Molecular Shape and Topology; VCH Publishers: New York, NY, USA, 1993.
[30]  Maggiora, GM; Mezey, PG. A fuzzy-set approach to functional-group comparisons based on an asymmetric similarity measure. Int. J. Quantum Chem?1999, 74, 503–514.
[31]  Szekeres, Z; Exner, T; Mezey, PG. Fuzzy fragment selection strategies, basis set dependence and HF–DFT comparisons in the applications of the ADMA method of macromolecular quantum chemistry. Int. J. Quantum Chem?2005, 104, 847–860.
[32]  Parr, RG; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: Oxford, UK, 1989.
[33]  Putz, MV. Contributions within Density Functional Theory with Applications in Chemical Reactivity Theory and ElectronegativityPh.D. dissertation, West University of Timisoara, Romania. 2003.
[34]  Sanderson, RT. Principles of electronegativity Part I. General nature. J. Chem. Educ?1988, 65, 112–119.
[35]  Mortier, WJ; Genechten, Kv; Gasteiger, J. Electronegativity equalization: Application and parametrization. J. Am. Chem. Soc?1985, 107, 829–835.
[36]  Parr, RG; Donnelly, RA; Levy, M; Palke, WE. Electronegativity: The density functional viewpoint. J. Chem. Phys?1978, 68, 3801–3808.
[37]  Sen, KD; J?rgenson, CD. Structure and Bonding; Springer: Berlin, Germany, 1987; Volume 66.
[38]  Pearson, RG. Hard and Soft Acids and Bases; Dowden, Hutchinson & Ross: Stroudsberg, PA, USA, 1973.
[39]  Pearson, RG. Hard and soft acids and bases—the evolution of a chemical concept. Coord. Chem. Rev?1990, 100, 403–425.
[40]  Putz, MV; Russo, N; Sicilia, E. On the applicability of the HSAB principle through the use of improved computational schemes for chemical hardness evaluation. J. Comp. Chem?2004, 25, 994–1003.
[41]  Chattaraj, PK; Lee, H; Parr, RG. Principle of maximum hardness. J. Am. Chem. Soc?1991, 113, 1854–1855.
[42]  Chattaraj, PK; Schleyer, PvR. An ab initio study resulting in a greater understanding of the HSAB principle. J. Am. Chem. Soc?1994, 116, 1067–1071.
[43]  Chattaraj, PK; Maiti, B. HSAB principle applied to the time evolution of chemical reactions. J Am Chem Soc?2003, 125, 2705–2710.
[44]  Putz, MV. Maximum hardness index of quantum acid-base bonding. MATCH Commun. Math. Comput. Chem?2008, 60, 845–868.
[45]  Putz, MV. Systematic formulation for electronegativity and hardness and their atomic scales within densitiy functional softness theory. Int. J. Quantum Chem?2006, 106, 361–386.
[46]  Putz, MV. Absolute and Chemical Electronegativity and Hardness; Nova Science Publishers: New York, NY, USA, 2008.
[47]  Dirac, PAM. Quantum mechanics of many-electron systems. Proc. Roy. Soc. (London)?1929, A123, 714–733.
[48]  Schr?dinger, E. An undulatory theory of the mechanics of atoms and molecules. Phys. Rev?1926, 28, 1049–1070.
[49]  Dirac, PAM. The quantum theory of the electron. Proc. Roy. Soc. (London)?1928, A117, 610–624.
[50]  Einstein, A; Podolsky, B; Rosen, N. Can quantum-mechanical description of physical reality be considered complete? Phys. Rev?1935, 47, 777–780.
[51]  Bohr, N. Can quantum-mechanical description of physical reality be considered complete? Phys. Rev?1935, 48, 696–702.
[52]  Bohm, D. A suggested interpretation of the quantum theory in terms of “hidden” variables. I. Phys. Rev?1952, 85, 166–179.
[53]  Bohm, D. A suggested interpretation of the quantum theory in terms of “hidden” variables. II. Phys. Rev?1952, 85, 180–193.
[54]  de Broglie, L. Ondes et quanta. Compt. Rend. Acad. Sci. (Paris)?1923, 177, 507–510.
[55]  de Broglie, L. Sur la fréquence propre de l'électron. Compt. Rend. Acad. Sci. (Paris)?1925, 180, 498–500.
[56]  de Broglie, L; Vigier, MJP. La Physique Quantique Restera-t-elle Indéterministe?; Gauthier-Villars: Paris, France, 1953.
[57]  Bohm, D; Vigier, JP. Model of the causal interpretation of quantum theory in terms of a fluid with irregular fluctuations. Phys. Rev?1954, 96, 208–216.
[58]  Pyykk?, P; Zhao, L-B. Search for effective local model potentials for simulation of QED effects in relativistic calculations. J. Phys. B?2003, 36, 1469–1478.
[59]  Pyykk?, P. Relativistic theory of atoms and molecules. III A Bibliography 1993–1999, Lecture Notes in Chemistry. Springer-Verlag: Berlin, Germany, 2000; Volume 76.
[60]  Snijders, JG; Pyykk?, P. Is the relativistic contraction of bond lengths an orbital contraction effect? Chem. Phys. Lett?1980, 75, 5–8.
[61]  Lohr, LL, Jr; Pyykk?, P. Relativistically parameterized extended Hückel theory. Chem. Phys. Lett?1979, 62, 333–338.
[62]  Pyykk?, P. Relativistic quantum chemistry. Adv. Quantum Chem?1978, 11, 353–409.
[63]  Einstein, A. On the electrodynamics of moving bodies. Ann. Physik (Leipzig)?1905, 17, 891–921.
[64]  Einstein, A. Does the inertia of a body depend upon its energy content? Ann. Physik (Leipzig)?1905, 18, 639–641.
[65]  Whitney, CK. Closing in on chemical bonds by opening up relativity theory. Int. J. Mol. Sci?2008, 9, 272–298.
[66]  Whitney, CK. Single-electron state filling order across the elements. Int. J. Chem. Model?2008, 1, 105–135.
[67]  Whitney, CK. Visualizing electron populations in atoms. Int. J. Chem. Model?2009, 1, 245–297.
[68]  Boeyens, JCA. New Theories for Chemistry; Elsevier: New York, NY, USA, 2005.
[69]  Berlin, T. Binding regions in diatomic molecules. J. Chem. Phys?1951, 19, 208–213.
[70]  Einstein, A. On a Heuristic viewpoint concerning the production and transformation of light. Ann. Physik (Leipzig)?1905, 17, 132–148.
[71]  Oelke, WC. Laboratory Physical Chemistry; Van Nostrand Reinhold Company: New York, NY, USA, 1969.
[72]  Findlay, A. Practical Physical Chemistry; Longmans: London, UK, 1955.
[73]  Hiberty, PC; Megret, C; Song, L; Wu, W; Shaik, S. Barriers of hydrogen abstraction vs halogen exchange: An experimental manifestation of charge-shift bonding. J. Am. Chem. Soc?2006, 128, 2836–2843.
[74]  Freeman, S. Applications of Laser Raman Spectroscopy; John Wiley and Sons: New York, NY, USA, 1974.
[75]  Heitler, W. The Quantum Theory of Radiation, 3rd ed ed.; Cambridge University Press: New York, NY, USA, 1954.
[76]  Gillespie, RJ. The electron-pair repulsion model for molecular geometry. J. Chem. Educ?1970, 47, 18–23.
[77]  Daudel, R. Electron and Magnetization Densities in Molecules and Crystals; Becker, P, Ed.; NATO ASI, Series B-Physics, Plenum Press: New York, NY, USA, 1980; Volume 40.
[78]  Putz, MV. Chemical action and chemical bonding. J. Mol. Struct. (THEOCHEM)?2009, 900, 64–70.
[79]  Putz, MV. Levels of a unified theory of chemical interaction. Int. J. Chem. Model?2009, 1, 141–147.
[80]  Putz, MV. The chemical bond: Spontaneous symmetry–breaking approach. Symmetr. Cult. Sci?2008, 19, 249–262.
[81]  Putz, MV. Hidden side of chemical bond: The bosonic condensate. In Chemical Bonding; NOVA Science Publishers: New York, NY, USA, 2011. to be published..
[82]  Putz, MV. Conceptual density functional theory: From inhomogeneous electronic gas to Bose-Einstein condensates. In Chemical Information and Computational Challenges in 21st A Celebration of 2011 International Year of Chemistry; Putz, MV, Ed.; NOVA Science Publishers Inc: New York, NY, USA, 2011. to be published..
[83]  Kaplan, IG. Is the Pauli exclusive principle an independent quantum mechanical postulate? Int. J. Quantum Chem?2002, 89, 268–276.
[84]  Whitney, CK. Relativistic dynamics in basic chemistry. Found. Phys?2007, 37, 788–812.


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