The ammonia dimer potential energy surfa
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David M. Hassett; Colin J. Marsden; Brian J. Smith
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Article
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1991
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Elsevier Science
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English
⚖ 666 KB
Seven different structures of the ammonia dimer have been investigated by ab initio MO techniques. Geometries have been optimized and vibrational frequencies calculated using SCF MP2 and QCISD methods, with basis sets as large as 6-31 I +G (3d', 2~). Final energies were obtained using QCISD(T) theor