ISSN:
1572-8897
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
,
Mathematics
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1023/A:1019173509273
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