MOLECULES

Papers and Reprints

This page is maintained by Brendan M McLaughlin

How to contact me:

electronic mail: bmclaughlin@cfa.harvard.edu
Telephone: (617)495-7386, Fax: (617)496-7668


POLYATOMIC CODES

Features of MOLECULE the Intgeral Generator


References

  1. J Almlof (1972), Proceedings of the 2nd Seminar Computational Problems in Quantum Chemistry, pages 14-25, "Methods for a rapid evaluation of electron-repulsion integrals in Large-scale LCGO calculations"
  2. C M Reeves and M C Harrison (1963), J. Chem Phys. vol 39, 11. "The use of Guassian functions in the calculations of wave functions for small molecules".
  3. T H Dunning Jr (1970) J. Chem. Phys. vol 53, 2823, "Gaussian Basis Functions for Use in Molecular Calculations I; Contraction of (9s,5p) Atomic Basis Sets for the First-Row Atoms".
  4. R C Raffenetti (1973) J. Chem. Phys. vol 58, 4452, "General contraction of Guassian atomic orbitals: core, valence, polarization and diffuse basis sets; Molecular integral evaluation".
  5. J Almlof (1974) "The program system MOLECULE: Integral program, University of Stockholm Institute of Physics (USIP), Report 74-29"
  6. L E McMurchie and E R Davidson (1978) J. Comp. Phys. vol 26, 218, "One- and two-electron integrals over Cartesian Gaussian functions".
  7. J Almlof et al (1982), J. Comput. Chem. vol 3, 385, "Principles for a Direct SCF approach to LCAO-MO ab-initio calculations".
  8. V Saunders (1983), in "Methods in Computational Molecular Physics, (D Reidel Publishing Company), Edited by G. H. F. Diercksen".
  9. J Almlof and P R Taylor (1984), "In Advanced Theories and Computational Approaches to the Electronic Structure of Molecules: Edited by C E Dykstra (Riedel, Dordrecht, 1984)"
  10. A D McLean, M Yoshimine, B H Lengsfield, P S Bagus and B Liu, (1991), pp. 233 "Alchemy II : A Research Tool for Molecular Electronic Structure and Interactions in: Modern Techniques in Computational Chemistry 1991, MOTECC 91, E Clementi, Ed., pub.~Elsevier B.V. (Leiden)".
  11. C J Gillan, J Tennyson and P G Burke (1995), pp 239, "The UK Molecular R-matrix scattering package : A Computational Perspective Computational Methods for Electron-Molecule Collisions, Edited by W M Huo and F Gianturco (Plenum: New York and London)".
  12. Xuan Jiancheng and Jiang Shouping (1991), pp 123, "The Rapid Esitmate of a Guass Integral: International Journal of Quantum Chemistry, vol XXXIX".
  13. O Vahtras, J Almlof and M W Feyereisen (19993), "Integral approximations for LCAO-SCF calculations", Chem. Phys. Letts. Vol 213, 514-518.

ALCHEMY II STRUCTURE CODES

References

  • The ALCHEMY programs are general SCF, MCSCF and CI molecular programs written by the computational chemistry staff of the IBM San Jose Research Laboratory.
  • B Roos, C Salez, A Veillard and E Clementi, " A General Program for Calculations of Atomic SCF orbitals by the Expansion Method", Technical Report RJ518, IBM Research Laboratory (1968).
  • A D McLean, M Yoshimine, B H Lengsfield, P S Bagus and B Liu, (1991), pp. 233 "Alchemy II : A Research Tool for Molecular Electronic Structure and Interactions in: Modern Techniques in Computational Chemistry 1991, MOTECC 91, E Clementi, Ed., pub.~Elsevier B.V. (Leiden)".

    CAMPHOR (C10 H12 O)

    References

    1. C J Gillan (1994), The Irish Scientist, January issue, page 4, "Collisions in Belfast"


    He2+ SCF GROUND STATE DISTRIBUTION


    References

    1. B M McLaughlin and C J Gillan, Electron collisions with the He$_2^+$ cation, in Computational Methods for Electron Molecule Collisions, edited by W Huo and F Gianturco, (Plenum Press: New York and London) 255-265 (1995)
    2. C J Gillan, B M McLaughlin and P G Burke, A Study of He$_2(^{1,3}\Sigma_g^+)$ bound and continuum states in Dissociative Recombination: Theory , Experiment and Applications, edited by J B A Mitchel and B Rowe (Plenum Press: New York and London) 157 (1993)
    3. B M McLaughlin, C J Gillan, P G Burke and J S Dahler, $^3\Sigma_u^+$ bound and continuum states in e$^-$ - He$_2^+$ scattering, Phys. Rev. A 47, 1967 (1993)
    4. B M McLaughlin, C J Gillan, P G Burke and J S Dahler, Ab initio studies of e$^-$ -He$_2^+$ collisions, in Atomic and Molecular Physics, edited by C Cisneros, I Alvarez and T J Morgan, (World Scientific: New Jersey and London) 161 (1991).
    5. B M McLaughlin, C J Gillan, P G Burke and J S Dahler, Low energy electron collisions with He$_2^+$ molecules, Nucl. Inst & Methods B 53, 518 (1991).

    POTENTIAL ENERGY CURVES of CH

    Lowest lying five electronic states as function of geometry

    References

    1. G C Lie, J Hinze and B Liu (1973), J. Chem. Phys. vol 59,1872, "Valence excited states of CH. I: Potential curves"
    2. G C Lie,J Hinze and B Liu, (1972), J. Chem. Phys. vol 57,625, "Near Hartree-Fock potentials for excited states of CH".
    3. B M McLaughlin, C J Gillan and P G Burke, (1996), Bull. Am. Phys. Soc. vol 41, 1067, "Electron impact electronic excitation of CH molecules".
    4. C J Gillan, B M McLaughlin and P G Burke, (1996), J. Phys. B, "Electron Imapct Electronic Excitation of the CH molecule: A Theoretical Study Using the R-matrix method"

    R-matrix poles Curves (1-Delta) CH-


    POTENTIAL ENERGY CURVES of N2

    Thirteen low lying electronic states as function of geometry

    References

    1. B L Schneider, M Le Dourneuf and Vo Jy Lan (1979), Phys. Rev. Letts. vol 43, 1926, " Resonant Vibrational Excitation of N2 by Low-Energy Electrons: An Ab Initio R-Matrix Calculation".
    2. L A Morgan (1986), J. Phys. B. vol 19, L439, "Resonant vibrational excitation of N2 by low-energy electron impact"
    3. C J Gillan, O Nagy, P G Burke, L A Morgan and C J Noble (1987), J. Phys. B. vol 20, 4585, " Electron scattering by nitrogen molecules".
    4. C J Gillan, C J Noble and P G Burke (1988), J. Phys. B. vol 21, L53, "Electron scattering by nitrogen molecules including polarized pseudostates"
    5. C J Gillan, C J Noble and P G Burke (1990), J. Phys. B. vol 23, L407, "Electronic excitation in low-energy electron scattering by N2 molecules".
    6. C J Gillan, J Tennyson, B M McLaughlin and P G Burke, (1996), J. Phys. B. vol 27, 1531, "Low energy electron impact excitation of the Nitrogen Molecule: Optically forbidden transitions".
    7. J Tennyson, B M McLaughlin and C J Gillan, (1996), Bull. Am. Phys. Soc. vol 41, 1135, " Electron impact electronic excitation of molecules using the R-matrix method".
    8. C J Gillan and B M McLaughlin, (1996), At. Data & Nucl. Data Tables , "Angular Distrubtions for Optically Forbidden Transitions in e$^-$ - N$_2$ Scattering".

    The HARTREE-FOCK ENERGY SURFACE of WATER(H2O)


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