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The relation of the proton potential to the splitting of internal modes in symmetric hydrogen bonded complexes

โœ Scribed by J.L. Wood


Publisher
Elsevier Science
Year
1972
Tongue
English
Weight
823 KB
Volume
13
Category
Article
ISSN
0022-2860

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Theoretical investigations of the proton
โœ Andrzej L. Sobolewski; Ludwik Adamowicz ๐Ÿ“‚ Article ๐Ÿ“… 1995 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 490 KB

The potential energy (PE) functions of the lowest singlet and triplet states of the hydrogen-bonded complexes of cytosine with HNO and NOH were theoretically investigated along the proton transfer (PT) coordinate. A full geometry optimization was performed along the PT reaction path at the Hartree-F