✦ LIBER ✦

Dipole moment of the water molecule in the condensed phase: a periodic Hartree-Fock estimate

✍ Scribed by C. Gatti; B. Silvi; F. Colonna

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 415 KB
Volume: 247
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)01190-0

No coin nor oath required. For personal study only.

✦ Synopsis

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 structure and lie in the range 2.23-2.73 D. The effective induced dipole moments are compared to self-polarization estimates using the SPC, TIP3P and TIP4P models. This set of calculations provides a benchmark for the quantum chemical modelling of surroundings.

📜 SIMILAR VOLUMES

Ground states of linear molecules: Disso

Ground states of linear molecules: Dissociation energies and dipole moments in the hartree–fock approximation

✍ M. Yoshimine; A. D. Mclean 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 734 KB

On the changes in a structure of water d

On the changes in a structure of water due its contact with a solid phase. III. Determination of relations T1/T10=f1(m/M), Me=f2(α). Estimation of variation effect of the valence angle (α) in a water molecule on water solubility of substances

✍ P. P. Olodovskii 📂 Article 📅 1992 🏛 Springer US 🌐 English ⚖ 371 KB