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Molecular orbital studies of hydrogen bonds. IV. Hydrogen bonds in excited states of H2CO with H2O

✍ Scribed by Suehiro Iwata; Keiji Morokuma

Publisher
Elsevier Science
Year
1973
Tongue
English
Weight
415 KB
Volume
19
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 the singlet and triplet transitions, respectively.

In the n-z* states of bent tl2C0, the most stable geometry is oile in which an Hz0 hydrogen atom is coordinated.to the carbon atom

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