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Diatomics-in-molecules calculation of interaction of molecular hydrogen with a lithium metal cluster

✍ Scribed by J. Vojtík; J. Fis̆er

Publisher
Elsevier Science
Year
1982
Tongue
English
Weight
345 KB
Volume
86
Category
Article
ISSN
0009-2614

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✦ Synopsis

lnknctmn

of Hz with a IiUuum meta surface stmuhted by eight LI atoms ~studied usmg the DIM method. Two vartables arc cwnined.

the &stance of Hz from the surface and the H-H separation. The adsorption proceeds ababatwlly. As-SOCIP~IVC chenusorption IS prcdtcted to be energctlcally more favounble than dmociatlve.

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Vibrational frequency shifts of diatomic molecules in interaction with a Na+ cation by ab initio calculations. Comparison with experiment on H2 and N2 adsorbed in NaA zeolite
✍ Laure Koubi; Monique Blain; Evelyne Cohen de Lara; Jean-Marie Leclerq 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 558 KB

Ab initio calculations on H2 and N2 and on the same molecules in the presence of a Na+ cation are presented. The equilibrium configuration and the vibrational frequency shift due to the interaction are calculated. The potential energy surfaces are obtained by local osculatory interpolations and extr