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Article Dans Une Revue Chemical Physics Letters Année : 1987

Self-consistent-field study of electrical properties and their derivatives for the isoelectronic series NH-2, H2O and FH+2

Résumé

Dipole moments, quadrupole moments, dipole polarizabilities and their derivatives are reported for the isoelectronic, isostructural molecules NH-2, H2O and FH+2. They were determined by using self-consistent-field wavefunctions and large Gaussian basis sets which included a number of diffuse orbitals. The results for NH-2 are particularly sensitive to the exponents of the latter. © 1987.

Dates et versions

hal-01598796 , version 1 (29-09-2017)

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D.M. Bishop, Claude Pouchan. Self-consistent-field study of electrical properties and their derivatives for the isoelectronic series NH-2, H2O and FH+2. Chemical Physics Letters, 1987, 139 (6), pp.531-534. ⟨10.1016/0009-2614(87)87337-2⟩. ⟨hal-01598796⟩
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