High-quality interatomic potential for Li+ center dot He

Soldan, Pavel, Lee, Edmond P F, Lozeille, Jerome, Murrell, John N and Wright, Timothy G (2001) High-quality interatomic potential for Li+ center dot He. Chemical Physics Letters, 343 (3-4). pp. 429-436. ISSN 0009-2614

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CCSD(T)/aug-cc-pVQZ and CCSD(T)/aug-cc-pV5Z methods have been employed to obtain accurate interatomic potentials for Li+e, from which spectroscopic parameters are derived. A potential is presented using the larger basis set consisting of 91 points (R⩾1.3 Å). An accurate value for the long-range D4 parameter could be obtained from the potential, but it was not possible to extract higher Dn terms. Since accurate values for Dn (n=4, 6, 7 and 8) could be derived from literature data, these parameters were fixed (and damped), allowing the short-range potential to be fitted accurately to a Born–Mayer potential.

Item Type: Article
Additional Information: JM directed the theoretical studies in collaboration with spectrosopists then at Sussex (TGW) and co authored the paper. The paper probes the nature of the interatomic potential and how many ro-vibronic levels are sustained, important for understanding the transport properties of cations in inert gases.
Schools and Departments: School of Life Sciences > Chemistry
Depositing User: EPrints Services
Date Deposited: 06 Feb 2012 20:41
Last Modified: 19 Mar 2013 14:03
URI: http://sro.sussex.ac.uk/id/eprint/27482
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