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IZVESTIA VOLGOGRAD STATE TECHNICAL UNIVERSITY
Article . 2013
Data sources: CyberLeninka - Russian open access scientific library
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Энтальпии образования полициклических ароматических углеводородов в конденсированном состоянии

descriptionPublicationkeyboard_double_arrow_right Article 01 Jan 2013 Russian Publisher:Государственное образовательное учреждение высшего профессионального образования «Волгоградский государственный технический университет»Journal:Известия Волгоградского государственного технического университета (issn: 1990-5297, Copyright policy )

Энтальпии образования полициклических ароматических углеводородов в конденсированном состоянии

Abstract

Сравнением рассчитанных полуэмпирическими квантово-химическими методами теплот образования для 51 полициклического ароматического углеводорода с их экспериментальными значениями в кристаллическом состоянии показано, что наилучшая корреляция между ними наблюдается при использовании метода РМ3.Выведено уравнение линейной регрессии, которое может быть использовано для прогнозирования теплот образования в кристаллическом состоянии полициклических ароматических углеводородов.

By comparison of the enthalpies of formation calculated by semi-empirical quantum chemical methods for 51 polycyclic aromatic hydrocarbons with their experimental values in a crystalline state it is shown that the best correlation between them is observed when using PM3 method.The equation of linear regression which can be used for forecasting of enthalpies of formation in a crystalline state of polycyclic aromatic hydrocarbons is removed.

Keywords

ЭНТАЛЬПИЯ ОБРАЗОВАНИЯ, КРИСТАЛЛИЧЕСКОЕ СОСТОЯНИЕ, ПОЛУЭМПИРИЧЕСКИЙ КВАНТОВО-ХИМИЧЕСКИЙ МЕТОД, ПОЛИЦИКЛИЧЕСКИЕ АРОМАТИЧЕСКИЕ УГЛЕВОДОРОДЫ

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
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