Isotope and Spin Effects Induced by Compression of Paramagnetic Molecules

The zero-point energies (ZPEs) of paramagnetic molecules, free and compressed in a C₅₉N paramagnetic cage, were computed. The excess of energy acquired by molecules under compression depended on the deuterium and tritium isotopes which ranged from 6–8 kcal/mol for H₂<sup>+</sup...

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Hlavní autoři:	Irene Barashkova, Natalia Breslavskaya, Luybov Wasserman, Anatoly Buchachenko
Médium:	Artigo
Jazyk:	Inglês
Vydáno:	MDPI AG 2022-08-01
Edice:	Physchem
Témata:	compressed molecules zero-point energy isotope effects spin density
On-line přístup:	https://www.mdpi.com/2673-7167/2/3/18
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