ISOEFF98. A program for studies of isotope effects using Hessian modifications |
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Authors: | Victor Anisimov Piotr Paneth |
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Institution: | (1) Institute of Applied Radiation Chemistry, Department of Chemistry, Technical University of Lodz, Zeromskiego 116, 90‐924 Lodz, Poland |
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Abstract: | A new program for calculations of isotope effects has been developed. It requires only force constants for substrate and transition
state as the external data. All other calculational steps are integrated into the program. ISOEFF98 has features of Hessian
modification and scale factor optimization. The first of these allows studies of isotope effect changes upon weakening or
strengthening of internal coordinates. The second feature allows fitting of the calculated isotope effect to the experimental
value by scaling of molecular frequencies.
This revised version was published online in July 2006 with corrections to the Cover Date. |
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