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Determination of the derivatives of the dipole moment of molecules from parameters in Hartree-Fock-Roothaan wave functions

✍ Scribed by A. G. Lazarev; I. F. Kovalev; V. P. Morozov


Book ID
112362759
Publisher
Springer
Year
1974
Tongue
English
Weight
160 KB
Volume
7
Category
Article
ISSN
0040-5760

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Dipole moment of the water molecule in t
✍ C. Gatti; B. Silvi; F. Colonna πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 415 KB

The effective dipole moment of the water molecule in the condensed phase has been evaluated from the periodic Hartree-Fock wavefunctions of ice VIII and prototype structures by integrating the dipole moment function over atomic basins. The calculated values appear to be rather sensitive to the struc