Неэмпирические расчеты констант спин-спинового взаимодействия 13 С-13 С и проблема их аддитивности в малых гетероциклах
Диссертация
Неэмпирический расчет КССВ СС в ряду трехи четырехчленных насыщенных гетероциклов в рамках теории возмущения второго порядка в приближении связанной теории Хартри-Фока (CHF), не учитывающей эффектов электронной корреляции, и в приближении поляризационного пропагатора второго порядка (SOPPA) с учетом электронной корреляции при использовании специальных корреляционно-согласованных базисных наборов… Читать ещё >
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