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Molecular Orbital Studies of Hydrogen Bonds: Dimeric H2O with the Slater Minimal Basis Set

โœ Scribed by Morokuma, Keiji


Book ID
111960876
Publisher
American Institute of Physics
Year
1970
Tongue
English
Weight
641 KB
Volume
52
Category
Article
ISSN
0021-9606

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Molecular orbital studies of hydrogen bo
โœ Suehiro Iwata; Keiji Morokuma ๐Ÿ“‚ Article ๐Ÿ“… 1973 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 415 KB

Ab initio calculations for the interacting system of lower excited states of planar and bent HzCO with B?O have been carried out with a minimum basis set, using the recently proposed electron-hole potential method The blue shifts of the n-z\* transition are evaiuated as I100 and 142Q cm-\* ' .or th