Description of polar chemical bonds from the quantum mechanical interference perspective

Journal of Chemical Theory and Computation

Volumn 10, Issue 6, 2014, Pages 2322-2332

  Fantuzzi, Felipe ^a   Nascimento, Marco Antonio Chaer ^a  

^a FEDERAL UNIVERSITY OF RIO DE JANEIRO   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84902193853     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct500334f     Document Type: Article

References (69)

1. Nascimento, M. A. C. The Nature of the Chemical Bond. J. Braz. Chem. Soc. 2008, 19.
2. Wilson, C. W., Jr.; Goddard, W. A. Exchange Kinetic Energy, Contragradience, and Chemical Binding Chem. Phys. Lett. 1970, 5, 45-49
3. Kutzelnigg, W. The Physical Origin of the Chemical Bond. In Theoretical Models of Chemical Bonding: Part 2; Maksic, Z. B., Ed.; Springer-Verlag: Berlin, 1990; pp 1-43.
4. Ruedenberg, K. The Physical Nature of the Chemical Bond Rev. Mod. Phys. 1962, 34, 326-376
5. Cardozo, T. M.; Nascimento, M. A. C. Energy Partitioning for Generalized Product Functions: The Interference Contribution to the Energy of Generalized Valence Bond and Spin Coupled Wave Functions J. Chem. Phys. 2009, 130, 104102
6. Cardozo, T. M.; Nascimento, M. A. C. Chemical Bonding in the N(2) Molecule and the Role of the Quantum Mechanical Interference Effect J. Phys. Chem. A 2009, 113, 12541-12548
7. Cardozo, T. M.; Nascimento Freitas, G.; Nascimento, M. A. C. Interference Effect and the Nature of the π-Bonding in 1,3-Butadiene J. Phys. Chem. A 2010, 114, 8798-8805
8. Fantuzzi, F.; Cardozo, T. M.; Nascimento, M. A. C. The Role of Quantum-Mechanical Interference and Quasi-classical Effects in Conjugated Hydrocarbons Phys. Chem. Chem. Phys. 2012, 14, 5479-5488
9. Vieira, F. S.; Fantuzzi, F.; Cardozo, T. M.; Nascimento, M. A. C. Interference Energy in C-H and C-C Bonds of Saturated Hydrocarbons: Dependence on the Type of Chain and Relationship to Bond Dissociation Energy J. Phys. Chem. A 2013, 117, 4025-4034
10. Cardozo, T. M.; Fantuzzi, F.; Nascimento, M. A. C. The Noncovalent Nature of the Molecular Structure of the Benzene Molecule Phys. Chem. Chem. Phys. 2014, 10.1039/c3cp55256j
11. Bader, R. F. W.; Henneker, W. H. The Ionic Bond J. Am. Chem. Soc. 1965, 87, 3063-3068
12. Sini, G.; Maitre, P.; Hiberty, P. C.; Shaik, S. S. Covalent, Ionic and Resonating Single Bonds J. Mol. Struct. THEOCHEM 1991, 229, 163-188
13. Chesnut, D. B. A Simple Definition of Ionic Bond Order J. Chem. Theory Comput. 2008, 4, 1637-1642
14. Shaik, S.; Danovich, D.; Wu, W.; Hiberty, P. C. Charge-Shift Bonding and Its Manifestations in Chemistry Nat. Chem. 2009, 1, 443-449
15. Gámez, J. A.; Yañez, M. [FAAF]: (A = O, S, Se, Te) or How Electrostatic Interactions Influence the Nature of the Chemical Bond J. Chem. Theory Comput. 2013, 9, 5211-5215
16. Goddard, W. A.; Harding, L. B. The Description of Chemical Bonding From AB Initio Calculations Annu. Rev. Phys. Chem. 1978, 29, 363-396
17. Kovács, A.; Esterhuysen, C.; Frenking, G. The Nature of the Chemical Bond Revisited: An Energy-Partitioning Analysis of Nonpolar Bonds Chemistry 2005, 11, 1813-1825
18. Ponec, R.; Cooper, D. L. Anatomy of Bond Formation. Bond Length Dependence of the Extent of Electron Sharing in Chemical Bonds from the Analysis of Domain-Averaged Fermi Holes Faraday Discuss. 2007, 135, 31
19. Ponec, R.; Cooper, D. L. Anatomy of Bond Formation. Domain-Averaged Fermi Holes as a Tool for the Study of the Nature of the Chemical Bonding in Li(2), Li(4), and F(2) J. Phys. Chem. A 2007, 111, 11294-11301
20. Bitter, T.; Ruedenberg, K.; Schwarz, W. H. E. Toward a Physical Understanding of Electron-Sharing Two-Center Bonds. I. General Aspects J. Comput. Chem. 2007, 28, 411-422
21. Harrison, J. A. The Hyperbolic Chemical Bond: Fourier Analysis of Ground and First Excited State Potential Energy Curves of HX (X = H-Ne) J. Phys. Chem. A 2008, 112, 8070-8085
22. Ruedenberg, K.; Schmidt, M. W. Physical Understanding through Variational Reasoning: Electron Sharing and Covalent Bonding J. Phys. Chem. A 2009, 113, 1954-1968
23. Ando, K. Electron Wave Packet Modeling of Chemical Bonding: Floating and Breathing Minimal Packets with Perfect-Pairing Valence-Bond Spin Coupling Chem. Phys. Lett. 2012, 523, 134-138
24. Jacobsen, H. Bond Descriptors Based on Kinetic Energy Densities Reveal Regions of Slow Electrons-Another Look at Aromaticity Chem. Phys. Lett. 2013, 582, 144-147
25. Mayer, I. Covalent Bonding: The Role of Exchange Effects J. Phys. Chem. A 2014, 118, 2543-2546
26. Dunning, T. H. Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron through Neon and Hydrogen J. Chem. Phys. 1989, 90, 1007
27. Li, J.; McWeeny, R. VB2000: Pushing Valence Bond Theory to New Limits Int. J. Quantum Chem. 2002, 89, 208-216
28. Rosenblum, B.; Nethercot, A.; Townes, C. Isotopic Mass Ratios, Magnetic Moments, and the Sign of the Electric Dipole Moment in Carbon Monoxide Phys. Rev. 1958, 109, 400-412
29. Muenter, J. S. Electric Dipole Moment of Carbon Monoxide J. Mol. Spectrosc. 1975, 55, 490-491
30. Wharton, L.; Gold, L. P.; Klemperer, W. Dipole Moment of Lithium Hydride J. Chem. Phys. 1960, 33, 1255
31. Johnson, III, R. D. NIST Computational Chemistry Comparison and Benchmark Database. http://cccbdb.nist.gov/ (accessed February 8, 2014).
32. 1Π) States of the BH Molecule Can. J. Phys. 1969, 47, 1155-1158
33. Phelps, D.; Dalby, F. Experimental Determination of the Electric Dipole Moment of the Ground Electronic State of CH Phys. Rev. Lett. 1966, 16, 3-4
34. Powell, F. X.; Lide, D. R. Improved Measurement of the Electric-Dipole Moment of the Hydroxyl Radical J. Chem. Phys. 1965, 42, 4201
35. Weiss, R. Stark Effect and Hyperfine Structure of Hydrogen Fluoride Phys. Rev. 1963, 131, 659-665
36. Trischka, J. W. On the Internuclear Distance and Dipole Moment of the LiF Molecule J. Chem. Phys. 1952, 20, 1811
37. Huber, K.; Herzberg, G. Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules.; 1 st ed.; Van Nostrand, 1979.
38. Tung, W.-C.; Pavanello, M.; Adamowicz, L. Very Accurate Potential Energy Curve of the LiH Molecule J. Chem. Phys. 2011, 134, 064117
39. Schwerdtfeger, P. Table of Experimental and Calculated Static Dipole Polarizabilities for the Electronic Ground States of the Neutral Elements (In Atomic Units). http://ctcp.massey.ac.nz/Tablepol2014.pdf (accessed Feb. 8, 2014).
40. Layton, E. M.; Ruedenberg, K. Chemical Binding in Diatomic Hydride Molecules J. Phys. Chem. 1964, 68, 1654-1676
41. Karo, A. M.; Olson, A. R. Configuration Interaction in the Lithium Hydride Molecule. I. A Determinantal AO Approach J. Chem. Phys. 1959, 30, 1232
42. 7 J. Chem. Phys. 1963, 39, 529
43. Boys, S. F.; Handy, N. C. A First Solution, for LiH, of a Molecular Transcorrelated Wave Equation by Means of Restricted Numerical Integration Proc. R. Soc. A Math. Phys. Eng. Sci. 1969, 311, 309-329
44. Palke, W. E.; Goddard, W. A., III Electronic Structure of LiH According to a Generalization of the Valence-Bond Method J. Chem. Phys. 1969, 50, 4524
45. 1Π States of LiH J. Chem. Phys. 1981, 74, 2361
46. Partridge, H.; Langhoff, S. R.; Stwalley, W. C.; Zemke, W. T. Theoretical Study of the Dipole Moment Function of the A 1Σ+ State of LiH J. Chem. Phys. 1981, 75, 2299
47. Roos, B. O.; Sadlej, A. J. Polarized Basis Sets for Accurate Predictions of Molecular Electric Properties. Electric Moments of the LiH Molecule Chem. Phys. 1985, 94, 43-53
48. Miller, J.; Friedman, R. H.; Hurst, R. P.; Matsen, F. A. Electronic Energy of LiH and BeH J. Chem. Phys. 1957, 27, 1385
49. Mo, Y.; Wu, W.; Zhang, Q. Valence Bond Description for the Ground State and Several Low-Lying Excited States of LiH J. Mol. Struct. THEOCHEM 1993, 283, 237-249
50. Yamada, C.; Hirota, E. Infrared Diode Laser Spectroscopy of Lithium Hydride J. Chem. Phys. 1988, 88, 6702
51. Politzer, P. Electronic Density Distribution in Lithium Hydride J. Chem. Phys. 1966, 45, 451
52. Bader, R. F. W. Molecular Charge Distributions and Chemical Binding. II. First-Row Diatomic Hydrides, AH J. Chem. Phys. 1967, 47, 3381
53. 2 Diatomic Molecules Mol. Phys. 1974, 27, 1319-1343
54. +): Spin-Coupled Valence-Bond Study Chem. Phys. Lett. 1985, 118, 580-584
55. - Theor. Chem. Acc. 2006, 116, 566-575
56. Mo, Y.; Zhang, Q. Bonding Features of LiH: A VBSCF Study J. Phys. Chem. 1995, 99, 8535-8540
57. Bender, C. F. Correlation Energy and Molecular Properties of Hydrogen Fluoride J. Chem. Phys. 1967, 47, 360
58. Bender, C. F. Theoretical Study of Several Electronic States of the Hydrogen Fluoride Molecule J. Chem. Phys. 1968, 49, 4989
59. Muenter, J. S. Hyperfine Structure Constants of HF and DF J. Chem. Phys. 1970, 52, 6033
60. + State of the HF Molecule J. Chem. Phys. 1974, 60, 2991
61. Krauss, M.; Neumann, D. Multi-Configuration Self-Consistent-Field Calculation of the Dissociation Energy and Electronic Structure of Hydrogen Fluoride Mol. Phys. 1974, 27, 917-921
62. Straub, P. A.; McLean, A. D. Electronic Structure of Linear Halogen Compounds Theor. Chim. Acta 1974, 32, 227-242
63. +, and LiF Mol. Phys. 1976, 31, 921-941
64. + Int. J. Quantum Chem. 1977, 12, 515-525
65. Feller, D.; Peterson, K. A. Hydrogen Fluoride: A Critical Comparison of Theoretical and Experimental Results J. Mol. Struct. THEOCHEM 1997, 400, 69-92
66. Scuseria, G. E.; Miller, M. D.; Jensen, F.; Geertsen, J. The Dipole Moment of Carbon Monoxide J. Chem. Phys. 1991, 94, 6660
67. Laaksonen, L.; Pyykkö, P.; Sundholm, D. Fully Numerical Hartree-Fock Methods for Molecules Comput. Phys. Reports 1986, 4, 313-344
68. Barnes, L. A.; Liu, B.; Lindh, R. Bond Length, Dipole Moment, and Harmonic Frequency of CO J. Chem. Phys. 1993, 98, 3972
69. Feller, D.; Boyle, C. M.; Davidson, E. R. One-Electron Properties of Several Small Molecules Using Near Hartree-Fock Limit Basis Sets J. Chem. Phys. 1987, 86, 3424 Nível Superior