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Molecular-Orbital Studies of Hydrogen Bonds. An Ab Initio Calculation for Dimeric H2O

โœ Scribed by Morokuma, K.


Book ID
115548066
Publisher
American Institute of Physics
Year
1968
Tongue
English
Weight
720 KB
Volume
48
Category
Article
ISSN
0021-9606

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An ab initio molecular orbital study of
โœ Allan Johansson; Peter Kollman; Steve Rothenberg ๐Ÿ“‚ Article ๐Ÿ“… 1973 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 340 KB

An ab initio molecular orbital calculation has been carried out for three different conformations of I,3 propanediol, onr: ol'\vhich permits intrumolccular hvdroscn bonding. This is the first intrnmolwular H-bond stlidied by ab initio quanium mecllanicltl methods. The Af:' for H-bond Vormztion is co