Naslov
A search for bound levels of the van der waals molecules: H-2(a(3)Sigma+(+)(u)), HeH(X-2 Sigma(+)), LiH(a(3)Sigma(+)) and LiHe(X-2 Sigma(+))

Autori
Murrell, JN ; Wright, TG ; Bosanac, Slobodan

Izvornik
Journal of molecular structure. Theochem (0166-1280) 591 (2002); 1-9

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
H-2. Heh. Lih. Lihe. Bound states. Accurate potentials. Triplet states. Isotopomers. Van der waals.

Sažetak
Calculations based on accurate potentials have been made to search for bound levels of the lowest triplet states of hydrogen and lithium hydride, and the doublet ground states of HeH and LiHe. For the triplet state of H-2, a previously reported high quality potential energy curve was employed. For the other three molecules, RCCSD(T) potentials have been calculated over a large range of interatomic distance and the results are shown to compare favourably with other accurate potentials. For each molecule the minimum reduced mass that would produce a bound level has been calculated. It is shown that triplet hydrogen is unbound for all isotopes (but only just for T-2), and that HeH is also unbound for all isotopes. Triplet LiH is found to have bound levels for all commonly occurring isotopomers. Apparently for the first time, LiHe is found to have a bound level for the 6 LiHe and (LiHe)-Li-7 isotopomers, and the energy of these levels have been determined.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

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