Publication: Ab initio study of ion-ammonia complexes: Geometry and many-body interactions
Issued Date
1999-09-03
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ISSN
00092614
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2-s2.0-0001089235
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Mahidol University
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SCOPUS
Bibliographic Citation
Chemical Physics Letters. Vol.310, No.3-4 (1999), 333-341
Suggested Citation
Teerakiat Kerdcharoen, Supot Hannongbua Ab initio study of ion-ammonia complexes: Geometry and many-body interactions. Chemical Physics Letters. Vol.310, No.3-4 (1999), 333-341. doi:10.1016/S0009-2614(99)00755-1 Retrieved from: https://repository.li.mahidol.ac.th/handle/123456789/25380
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Title
Ab initio study of ion-ammonia complexes: Geometry and many-body interactions
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Abstract
Ion-ammonia complexes, M(NH3)n, where M=Li+, Na+, K+, Be2+, Mg2+, Ca2+and Al3+, and n=1, 2, 3, 4 and 6, were studied using quantum chemical calculations at the Hartree-Fock, density functional (B3LYP) and MP2 levels. The geometry, binding energies and many-body interactions were studied. It was found that many-body interactions for M(NH3)6amount to 26, 20, 14, 42, 29, 19 and 41% of the pair interaction energy, where M=Li+, Na+, K+, Be2+, Mg2+, Ca2+and Al3+, respectively. Although B3LYP is in good agreement with MP2 in predicting geometry, it overestimates the interaction energies. Electron correlation based on the MP2 approximation was found to be insignificant in calculating the percent error of the pair potential.