Место издания:Literatür Yayıncılık Istanbul, Turkey
Первая страница:110
Последняя страница:110
Аннотация:The importance of large molecular systems (biological objects, polymers, giant aggregates etc.)
stimulates the development of special approaches for the describing their physicochemical properties such as
molecule geometry, vibrational frequencies, and thermodynamic functions, etc. Fast growing computational
resources and numerical methods lead to the great advantage of modern methods of quantum chemistry for the
solving many problems of structural chemistry in application to the large molecular systems. But the accurate
calculations of the large molecular systems consisting of a few hundred atoms are still limited by the dimensions
of systems because the purely ab initio methods require very large computtaional resources. One of possible
approaches in such cases is to compose the matrix of force constants of bulky molecules from separate fragments
corresponded to the smaller size units of force constants calculated as the regularized quantum mechanical force
field (RQMFF) or regularized scaled quantum mechanical force field (RSQMFF). Results obtained within this
approach are demonstrated for some melatonin and pyridoxale derivatives.