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Ionization energies and hydrogen-bond strength of the water clusters

โœ Scribed by Shinji Tomoda; Katsumi Kimura

Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
484 KB
Volume
102
Category
Article
ISSN
0009-2614

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๐Ÿ“œ SIMILAR VOLUMES

Structure and energy of the positively i
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Geometry optimization of small H O clusters n F 4 at the UHFr4-31qqG level 2 n indicates that the cations consist of two fragments: the OH radical and the H O q 2 ny1 ny1 ion. The latter can be considered as a thermodynamically stable combination of a q ลฝ . distorted H O ion and n y 2 H O molecules.

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The acidities, deprotonation energies, of water and methanol were calculated by the use of the ab initio self-consistent-field (SCF) molecular orbital (MO) method with electron correlation computed by the thirdorder Meller-Plesset perturbation method and configuration interaction with double excitat