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Analysis of the Charge-Transfer Spectra of Some First-Transition-Series Tetrahalide Complexes
The charge-transfer spectra of 10 tetrahalide complexes of the first transition series have been measured at 77°K in the form of evaporated films or rigid glassy solutions. To assign the spectra i...
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Fourth-Order Vibration–Rotation Hamiltonian of the Nonlinear XYX Molecule
Detailed expressions in terms of fundamental molecular parameters are given for the fourth-order centrifugal distortion constants of the nonlinear XYX molecule. It is shown how these expressions can b...

Improved Theoretical Ground-State Energy of the Hydrogen Molecule

J. Chem. Phys. 49, 404 (1968); doi:10.1063/1.1669836

Issue Date: 1 July 1968

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W. Kolos and L. Wolniewicz
Laboratory of Molecular Structure and Spectra, Department of Physics, University of Chicago, Chicago, Illinois
The potential-energy curve for the electronic ground state of the hydrogen molecule has been calculated for 1 <= R <= 3.2 a.u. in double precision and using a 100-term expansion for the electronic wavefunction. Accuracy of the previously computed diagonal corrections for nuclear motion has been tested. The vibrational equation has been solved for all isotopes of the hydrogen molecule and for the rotational quantum number J <= 10. The calculated adiabatic dissociation energy of H2, corrected for relativistic and radiative effects, is by 3.8 cm−1 larger than the experimental value, hence the theoretical total energy is by the same amount lower than the experimental value. The calculated vibrational quanta for H2 are by 0.5–0.9 cm−1 larger than the experimental ones. ©1968 American Institute of Physics
History: Received 13 February 1968
Permalink: http://link.aip.org/link/?JCPSA6/49/404/1
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ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (19)
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  1. W. Kolos and L. Wolniewicz, J. Chem. Phys. 41, 3663 (1964).
  2. W. Kolos and L. Wolniewicz, J. Chem. Phys. 43, 2429 (1965).
  3. L. Wolniewicz, J. Chem. Phys. 45, 515 (1966).
  4. W. Kolos and L. Wolniewicz, J. Chem. Phys. 41, 3674 (1964).
  5. J. D. Garcia, Phys. Rev. 147, 66 (1966).
  6. G. Herzberg and A. Monfils, J. Mol. Spectry. 5, 482 (1960).
  7. W. Kolos and L. Wolniewicz, Rev. Mod. Phys. 35, 473 (1963).
  8. See, e.g., Ref. 3.
  9. J. W. Cooley, Math. Computation 15, 363 (1961).
  10. See, e.g., W. Kolos and L. Wolniewicz, “Vibrational and Rotational Energies for the B1Sigmau+, C1IIu, and a3Sigma8+ States of the Hydrogen Molecule,” J. Chem. Phys. (to be published).
  11. C. L. Beckel and J. P. Sattler, J. Mol. Spectry. 20, 153 (1966).
  12. The dissociation energies for isotopes other than H2 and for 0<=J<=10 will be published in the Technical Report (1967) of this Laboratory.
  13. G. Herzberg and L. I. Howe, Can. J. Phys. 37, 636 (1959).
  14. S. Takezawa, F. R. Innes, and Y. Tanaka, J. Chem. Phys. 46, 4555 (1967).
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  17. W. Ko[barred l]os, Intern. J. Quantum Chem. 1, 169 (1967).
  18. W. Kolos and L. Wolniewicz (unpublished);
    19. G. Hunter and H. O. Pritchard, J. Chem. Phys. 46, 2153 (1967).
  19. J. D. Poll and G. Karl, Can. J. Phys. 44, 1467 (1966).

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