Deductive molecular mechanics of sp3 carbon atomстатья
Статья опубликована в высокорейтинговом журнале
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:The problem of substantiation of additive systematics such as molecular mechanics is considered. Antisymmetrized product of strictly localized geminals (APSLG) trial wavefunction is used as a starting point for this substantiation. The main force fields of molecular mechanics-those of bonding and bending-are derived for sp(3) carbon from the analysis of the total energy in semiempirical variant of the APSLG scheme. Analytically obtained constants of these force fields are in perfect coincidence with those typically used in the empirical force fields. The formulae for off-diagonal force fields are also obtained and analyzed. The application of the results for understanding the organic stereochemistry is discussed. (C) 2003 Wiley Periodicals, Inc.