Information theory and basis set quality. Automatic classification and systematic improvement of approximate wavefunctions. IV. A study on BH(/b X//sup 1/ Sigma /sup +/), CH(/b X//sup 2/ Pi /sub r/) and NH(/b X//sup 3/ Sigma /sup -/)

Maroulis, G.;Sana, M.;Leroy, Georges
(1985) Journal of Molecular Structure: THEOCHEM — Vol. 23, n° 3-4, p. 269-280 (1985)

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  • Maroulis, G.
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  • Sana, M.
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  • Leroy, GeorgesUCLouvain
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Abstract
For pt.III see ibid., vol.121, p.107 (1985). An information theoretical approach to the study of the quality of theoretical molecular descriptions is applied to the molecules BH(1 sigma /sup 2 /2 sigma /sup 2/3 sigma /sup 2/,/b X//sup 1 / Sigma /sup +/), CH(1 sigma /sup 2/2 sigma /sup 2/3 sigma /sup 2/1 pi /sup 1/,/b X//sup 2/ Pi /sub r/) and NH(1 sigma /sup 2 /2 sigma /sup 2/3 sigma /sup 2/1 pi /sup 2/,/b X/ /sup 2/ Sigma /sup -/). The controllability of the LCAO-SCF-MO wavefunction depends strongly on the size of the basis set and the molecular system studied. The dependence of the electric moments on the non-linear parameters of the basis set anticipates a similar behaviour for the electric polarizability tensors. Property-optimal polarization functions are proposed and their utility in calculations concerning intermolecular forces and polarizability tensor components is discussed. Rovibrational corrections to the multipole electric moments become important as the rank of the respective tensor increases but are small compared to the available experimental data.
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Maroulis, G., Sana, M., & Leroy, G. (1985). Information theory and basis set quality. Automatic classification and systematic improvement of approximate wavefunctions. IV. A study on BH(/b X//sup 1/ Sigma /sup +/), CH(/b X//sup 2/ Pi /sub r/) and NH(/b X//sup 3/ Sigma /sup -/). Journal of Molecular Structure: THEOCHEM, 23(3-4), 269-280. https://hdl.handle.net/2078.5/42468 (Original work published 1985)