Ab initio potential energy surfaces for NH „ 3 − ... – NH „ 3 − ... with analytical long range
نویسندگان
چکیده
long range Liesbeth M. C. Janssen, Gerrit C. Groenenboom, Ad van der Avoird, Piotr S. Żuchowski, and Rafał Podeszwa Theoretical Chemistry, Institute for Molecules and Materials (IMM), Radboud University Nijmegen, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands Department of Chemistry, Durham University, South Road, DH1 3LE, United Kingdom Institute of Chemistry, University of Silesia, Szkolna 9, 40-006 Katowice, Poland
منابع مشابه
Ab initio calculation of the NH „ 3 − ... − NH „ 3 − ... interaction potentials in the quintet , triplet , and singlet states
We present the ab initio potential-energy surfaces of the NH–NH complex that correlate with two NH molecules in their 3 − electronic ground state. Three distinct potential-energy surfaces, split by exchange interactions, correspond to the coupling of the SA=1 and SB=1 electronic spins of the monomers to dimer states with S=0, 1, and 2. Exploratory calculations on the quintet S=2 , triplet S=1 ,...
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