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Chemical Applications of Atomic and Molecular Electrostatic Potentials pp 173–213Cite as

Adiabatic Polarization Potentials for the Water and Nitrogen Molecules. A Comparison of Large and Small Basis Sets

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Abstract

Electrostatic potentials play an important role in a wide range of chemical applications ranging from biochemistry, where they are used in modeling large-molecule interactions and reactivity, to molecular physics, where model potentials are employed in quantum mechanical studies of electron scattering. In both of these applications, the electrostatic potential is only an approximation to the true interaction potential. A better approximation to the interaction potential is obtained by allowing for charge polarization of the target molecule by the reactive partner or scattering particle. In this chapter we focus on this charge-polarization aspect, and, in particular, we study how adiabatic charge polarization affects the interaction potentials for electron-molecule scattering. The general topic of electron-molecule interaction potentials is discussed in detail in the previous chapter in this book.

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References

  1. R. A. Eades, D. G. Truhlar and D. A. Dixon, Ab initio Selfconsistent-field polarizabilities and electron-molecule adiabatic polarization potentials. III. N2, Phys. Rev. A 20: 867 (1979).

    Article  CAS  Google Scholar 

  2. W. J. Hehre, R. F. Stewart and J. A. Pople, Self-consistent molecular-orbital methods. I. Use of Gaussian expansions of Slater-type atomic orbitals, J. Chem. Phys. 51: 2657 (1969).

    CAS  Google Scholar 

  3. J. W. T. Spinks and R. J. Woods, “An Introduction to Radiation Chemistry,” John Wiley and Sons, New York, NY (1964).

    Google Scholar 

  4. M. Anbar, Water and aqueous solutions, in: “Fundamental Processes in Radiation Chemistry,” P. Ausloos, ed., Inter-science, New York, NY (1968).

    Google Scholar 

  5. S. Trajmar, W. Williams and A. Kuppermann, Electron impact excitation of H20, J. Chem. Phys. 58: 2521 (1973).

    Article  CAS  Google Scholar 

  6. D. G. Truhlar, D. A. Dixon and R. A. Eades, Ab initio SCF polarizabilities and electron-molecule adiabatic polarization potentials. I. H2, J. Phys. B. 12: 1913 (1979).

    CAS  Google Scholar 

  7. D. A. Dixon, R. A. Eades and D. G. Truhlar, Ab initio SCF polarizabilities and electron-molecule adiabatic polarization potentials. II. Lie, J. Phys. B. 12: 2741 (1979).

    Article  CAS  Google Scholar 

  8. R. K. Nesbet, Computer programs for electronic wave function calculations, Rev. Mod. Phys. 35: 552 (1963).

    Article  CAS  Google Scholar 

  9. M. Dupuis, J. Rys and H. F. King, Evaluation of molecular integrals over Gaussian basis functions, J. Chem. Phys. 65:111 (1976); Program 336, in: “Quantum Chemistry Program Exchange Catalog and Procedures, Vol. X. Supplement for 1975–1978,” Indiana University, Bloomington (1978), p. 100.

    Google Scholar 

  10. H. King, M. Dupuis and J. Rys, Nat. Resour. Comput. Chem. Software Cat., Vol. 1, Prog. No. QH02: HONDO (1980).

    Google Scholar 

  11. H.-J. Werner and W. Meyer, PNO-CI and PNO-CEPA studies of electron correlation effects. V. Static dipole polarizabilities of small molecules, Mol. Phys. 31: 855 (1976).

    CAS  Google Scholar 

  12. H.-J. Werner and W. Meyer, Finite perturbation calculations for the static dipole polarizabilities of the first-row atoms, Phys. Rev. A 13: 13 (1976).

    Article  CAS  Google Scholar 

  13. M. A. Morrison and P. J. Hay, Ab initio static polarizabilities of N2 and linear symmetric CO2 in the Hartree-Fock approximation: Variation with internuclear separation, J. Phys. B 10: L647 (1977).

    Article  CAS  Google Scholar 

  14. C. H. Douglass, Jr., D. A. Weil, P. A. Charlier, R. A. Eades and D. A. Dixon, unpublished work.

    Google Scholar 

  15. S. Huzinaga, D. McWilliams and B. Domsky, Approximate atomic wave functions, J. Chem. Phys. 54: 2283 (1971).

    Article  CAS  Google Scholar 

  16. S. Huzinaga, Gaussian-type functions for polyatomic systems. I, J. Chem. Phys. 42: 1293 (1965).

    Article  Google Scholar 

  17. T. H. Dunning, Jr., Gaussian basis functions for use in molecular calculations. I. Contraction of (9s5p) atomic basis sets for the first-row atoms, J. Chem. Phys. 53: 2823 (1970).

    Article  CAS  Google Scholar 

  18. G. Herzberg, Molecular spectra and molecular structure. II. Infrared and Raman spectra of polyatomic molecules, Van Nostrand, Princeton, NJ (1945).

    Google Scholar 

  19. P. E. Cade, K. D. Sales and A. C. Wahl, Electronic structure of diatomic molecules. III. A. Hartree-Fock wave functions and energy quantities for N2(X1E +) and N2+ (X2E +, A2Bu, B2Eu+) Molecular Ions, J. Chem. rhys. 44: 1973 (1966).

    Google Scholar 

  20. G. D. Zeiss, W. R. Scott, N. Suzuki, D. P. Chong and S. Langhoff, Finite-field calculations of molecular polarizabilities using field-induced polarization functions: Second-and Third-order perturbation correlation corrections to the coupled Hartree-Fock polarizabilities of H20, Mol. Phys. 5: 1543 (1979).

    Google Scholar 

  21. T. Koopmans, Uber die Zoordung von Wellenfunktionen un Eigenwerten zu den Einzelnen elektronen eines Atoms, Physica 1: 104 (1933).

    Article  CAS  Google Scholar 

  22. B. Brehm, Massenspektromische Untersuchung der Photoionization von Molekulen, Z. Naturforsch. 21a: 196 (1966).

    CAS  Google Scholar 

  23. R. E. Worley, Absorption spectrum of N2 in the extreme ultraviolet, Phys. Rev. 64: 207 (1943).

    Article  CAS  Google Scholar 

  24. A. L. McClellan, “Tables of Experimental Dipole Moments,” Freeman and Co., San Francisco, CA (1963).

    Google Scholar 

  25. J. Verlioeven and A. Dymanus, Magnetic properties and molecular quadrupole tensor of the water molecule by beam-maser Zeeman spectroscopy, J. Chem. Phys. 52: 3222 (1970).

    Article  Google Scholar 

  26. C. Cuthbertson and M. Cuthbertson, in: “Zahlenwerte and Funktionen,” H. A. Landolt and R. Bornstein, Eds., Springer-Verlag, Berlin (1962).

    Google Scholar 

  27. P. Swanstr$m, W. P. Kraemer and G. H. F. Diercksen, Calculation of molecular one-electron properties. A comparative study on FH and H20, Theor. Chim. Acta. 44: 109 (1977).

    Article  Google Scholar 

  28. W. Kutzelnigg, Pair correlation energies, in: “Methods of Electronic Structure Theory,” H. F. Schaeffer III, ed., Plenum Press, New York (1977), p. 129.

    Chapter  Google Scholar 

  29. W. Meyer, Configurational expansion by means of pseudonatural orbitals, in: “Methods of Electronic Structure Theory,” H. F. Schaeffer III, ed., Plenum Press, New York (1977), p. 413.

    Chapter  Google Scholar 

  30. I. Shavitt, The method of configuration interaction, in: “Methods of Electronic Structure Theory,” H. F. Schaefer III, ed., Plenum Press, New York (1977), p. 189.

    Chapter  Google Scholar 

  31. R. J. Bartlett, S. Wilson and D. M. Silver, Third-order many-body perturbation theory for the ground state of the carbon monoxide molecule, Int. J. Quantum Chem. 12: 737 (1977).

    Article  CAS  Google Scholar 

  32. R. P. Saxon, Neon polarizability and C(6) coefficient from oscillator strength distribution, J. Chem. Phys. 59: 1539 (1973).

    CAS  Google Scholar 

  33. T. Voegel, J. Hinze and F. Tobin, Numerical SCF method for the calculation of static polarizabilities and hyperpolarizabilities for atoms, He through Ne, J. Chem. Phys. 70: 1107 (1979).

    Article  CAS  Google Scholar 

  34. A. Hibbert, M. LeDourneuf and Vo Ky Lan, Atomic polarizabilities and polarized pseudo-states in the multiconfigurational approach II. First row atoms and ions, J. Phys. B 10: 1015 (1977).

    Article  CAS  Google Scholar 

  35. A. C. Wahl and G. Das, The multiconfiguration self-consistent field method, in: “Methods of Electronic Structure Theory,” H. F. Schaefer III, ed., Plenum Press, New York (1977), p. 51.

    Chapter  Google Scholar 

  36. W. J. Stevens and F. P. Billingsley II, Coupled multiconfigurational self-consistent-field method for atomic dipole polarizabilities. II. Application for first-row atoms, lithium through neon, Phys. Rev. A 8: 2236 (1973).

    Article  CAS  Google Scholar 

  37. A. D. Buckingham, R. L. Disch and D. A. Dunmur, The quadrupole moments of some simple molecules, J. Am. Chem. Soc. 90: 3104 (1968).

    Article  CAS  Google Scholar 

  38. E. A. McCullough, Jr., Basis set error in quadrupole moment calculations, Mol. Phys., submitted for publication.

    Google Scholar 

  39. G. D. Zeiss and W. J. Meath, Dispersion energy constants C6(A,B), dipole oscillator strength sums and refractivities for Li, N, 0, H2, N2, 02, NH3, H20, NO and N20, Mol. Phys. 33: 1155 (1977).

    CAS  Google Scholar 

  40. P. A. Christiansen and E. A. McCullough, Jr., Gaussian basis sets for polarizability calculations, Chem. Phys. Lett. 55: 439 (1978).

    Article  CAS  Google Scholar 

  41. M. A. Morrison and P. J. Hay, Ab initio adiabatic polarization potentials for low-energy electron-molecule and positron-molecule collisions: The e-N2 and e-0O2 systems, Phys. Rev. A 20: 740 (1979).

    Article  CAS  Google Scholar 

  42. M. A. Morrison and P. J. Hay, Molecular Properties of N2 and CO as functions of nuclear geometry: Polarizabilities, quadrupole moments and dipole moments, J. Chem. Phys. 70: 4034 (1979).

    Article  CAS  Google Scholar 

  43. F. W. Bobrowicz and W. A. Goddard III, The self-consistent field equations for generalized valence bond and open-shell Hartree-Fock wave functions, in: “Methods of Electronic Structure Theory,” H. F. Schaefer III, ed., Plenum Press, New York (1977), p. 79.

    Chapter  Google Scholar 

  44. P. Botschwina, in: “Proceedings of the Fourth Seminar on Computational Methods in Quantum Chemistry,” B. Roos and G. H. F. Dierckson, ed., Max-Planck-Institut für Physik and Astrophysik, München (1978).

    Google Scholar 

  45. W. Meyer, P. Botschwina, P. Rosmus and H. J. Werner, Computed physical properties of small molecules, to be published.

    Google Scholar 

  46. J. E. Gready, G. B. Bacskay and N. S. Hush, Finite-field method calculations of molecular polarizabilities. II. Theoretical analysis of the correlation corrections with application to some pseudo-two-electron systems, Chem. Phys. 23: 9 (1977).

    Article  CAS  Google Scholar 

  47. B. J. Rosenberg, W. C. Ermler and I. Shavitt, Ab initio SCF and CI studies on the ground state of the water molecule. II. Potential energy and property surfaces, J. Chem. Phys. 65: 4072 (1976).

    Article  CAS  Google Scholar 

  48. J. A. Pople, D. L. Beveridge and P. A. Dobosh, Approximate self-consistent molecular-orbital theory. V. Intermediate neglect of differential overlap, J. Chem. Phys. 47:2026 (1967).

    Google Scholar 

  49. D. G. Truhlar, F. A. Van-Catledge and T. H. Dunning, Ab initio and semiempirical calculations of the static potential for electron scattering of the nitrogen molecule, J. Chem. Phys. 57:4788 (1972), 69: 2941 (E) (1978).

    Google Scholar 

  50. D. G. Truhlar and F. A. Van-Catledge, Tests of the INDO/ls and INDOXI/ls methods for the calculation of the static potential for electron scattering by CO, J. Chem. Phys. 65:5536 (1976), 69: 2942 (E) (1978).

    Google Scholar 

  51. M. A. Brandt, D. G. Truhlar and F. A. Van-Catledge, Electron scattering by nitrogen molecules in the energy range 30–75 eV: Theory and application to elastic scattering, J. Chem. Phys. 64: 4957 (1976).

    Article  CAS  Google Scholar 

  52. D. G. Truhlar, Electron scattering, in: “Semiempirical Methods of Electronic Structure Theory,” G. Segal, ed., Plenum Press, New York (1977), p. 247.

    Chapter  Google Scholar 

  53. K. Onda and D. G. Truhlar, Model potentials for electron scattering: Converged close coupling calculations for the differential cross section for e-N2 at 30–50 eV, J. Chem. Phys. 69: 1361 (1978).

    Article  CAS  Google Scholar 

  54. D.G Truhlar and F. A. Van-Catledge, Adiabatic polarization potentials for electron scattering by N2 and CO, J. Chem. Phys. 69:3575 (1978).

    Google Scholar 

  55. D. G. Truhlar, D. A. Dixon, R. A. Eades, F. A. Van-Catledge and K. Onda, Polarization potentials for electron scattering, in: “Electron-Molecule and Photon-Molecule Collisions,” T. N. Rescigno, V. McKay and B. I. Schneider, eds., Plenum Press, New York (1979), p. 151.

    Chapter  Google Scholar 

  56. K. Onda and D. G. Truhlar, SCF treatment of charge polarization effects in intermediate-energy electron scattering calculations with applications to N2, J. Chem. Phys. 70: 1681 (1979).

    Article  CAS  Google Scholar 

  57. J. R. Rumble and D. G. Truhlar, Low-energy electron-molecule scattering comparison of coupled-channel treatments of e-N2 scattering at 13.6 eV using various approximations to the static and exchange potentials and an approximate polarization potential, J. Chem. Phys. 70:4101 (1979), 72: 3441 (E) (1980).

    Google Scholar 

  58. D. G. Truhlar, K. Onda, R. A. Eades and D. A. Dixon, Effective potential approach to electron-molecule scattering theory, Int. J. Quantum Chem., Symp. 13: 601 (1979).

    CAS  Google Scholar 

  59. K. Onda and D. G. Truhlar, Electron-molecule scattering at intermediate energy. Centrifugal-dominant channel decoupling and the INDOX polarized SCF model applied to N2 at 50 eV, J. Chem. Phys. 71: 5097 (1979).

    Article  CAS  Google Scholar 

  60. R. Ahlrichs, Hartree-Fock theory for negative ions, Chem. Phys. Lett. 34: 570 (1975).

    Article  CAS  Google Scholar 

  61. R. Bonaccorsi, E. Scrocco and J. Tomasi, A representation of the polarization term in the interaction energy between a molecule and a point-like charge, Theor. Chim. Acta 43: 63 (1976).

    Article  CAS  Google Scholar 

  62. C. Ghio and J. Tomasi, The protonation of three-membered ring molecules: The ab initio SCF versus the electrostatic picture of the proton approach, Theoret. Chim. Acta 30: 151 (1973).

    Article  CAS  Google Scholar 

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Author information

Author notes

  1. David A. Weil

    Present address: Department of Chemistry, University of Minnesota, Minneapolis, MN, 55455, USA

Authors and Affiliations

  1. Chemistry Department, Drake University, Des Moines, IA, USA

    C. H. Douglass Jr., David A. Weil & Patricia A. Charlier

  2. Department of Chemistry, University of Minnesota, Minneapolis, MN, 55455, USA

    Robert A. Eades, Donald G. Truhlar & David A. Dixon

Authors
  1. C. H. Douglass Jr.
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  2. David A. Weil
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  3. Patricia A. Charlier
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  4. Robert A. Eades
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  5. Donald G. Truhlar
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  6. David A. Dixon
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Editor information

Editors and Affiliations

  1. University of New Orleans, New Orleans, Louisiana, USA

    Peter Politzer

  2. University of Minnesota, Minneapolis, Minnesota, USA

    Donald G. Truhlar

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Douglass, C.H., Weil, D.A., Charlier, P.A., Eades, R.A., Truhlar, D.G., Dixon, D.A. (1981). Adiabatic Polarization Potentials for the Water and Nitrogen Molecules. A Comparison of Large and Small Basis Sets. In: Politzer, P., Truhlar, D.G. (eds) Chemical Applications of Atomic and Molecular Electrostatic Potentials. Springer, Boston, MA. https://doi.org/10.1007/978-1-4757-9634-6_9

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  • DOI: https://doi.org/10.1007/978-1-4757-9634-6_9

  • Publisher Name: Springer, Boston, MA

  • Print ISBN: 978-1-4757-9636-0

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