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Hydrogen bonds and (hyper)polarizabilities in molecular crystals: an ab initio SCF study of urea

✍ Scribed by Perez, Juan; Dupuis, Michel

Book ID
121077484
Publisher
American Chemical Society
Year
1991
Tongue
English
Weight
683 KB
Volume
95
Category
Article
ISSN
0022-3654

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The energy and dipole-moment surfaces of the proton motion in the hydrogen-bonded formic-acid -water-formats systern are calculated using an ab initio treatment. Such a system shows a very Ia+ proton pokuizability. The charge motion proceeds step-by-step. ## Consequences regarding the charge con