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Isomerization of silylenes: resolution of discrepancies between computer modeling and experiment

โœ Scribed by Davidson, Iain M. T.; Morgan, Geraint H.

Book ID
127059382
Publisher
American Chemical Society
Year
1993
Tongue
English
Weight
536 KB
Volume
12
Category
Article
ISSN
0276-7333

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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