Determination of the covalent bond dipole moments with CLPO analysis
Тип публікації :
Стаття
Дата випуску :
2018
Автор(и) :
Nikolaienko, T. Yu.
Мова основного тексту :
Англійська
eKNUTSHIR URL :
Випуск :
3
ISSN :
1812-5409
Початкова сторінка :
105
Кінцева сторінка :
108
Цитування :
[APA 7] Nikolaienko, T. Y. (2018). Determination of the covalent bond dipole moments with CLPO analysis. Bulletin of Taras Shevchenko National University of Kyiv. Physics and Mathematics, (3), 105–108. https://doi.org/10.17721/1812-5409.2018/3.16
[ДСТУ] Nikolaienko T. Y. Determination of the covalent bond dipole moments with CLPO analysis. Bulletin of Taras Shevchenko National University of Kyiv. Physics and Mathematics. 2018. no. 3. P. 105—108. DOI: 10.17721/1812-5409.2018/3.16 (date of access: 25.07.2026).
Basing on the orbitals localization method which provides the most accurate (in a Frobenius norm sense) approximation for the reduced one-particle density matrix of the molecule, the model is proposed for partitioning the dipole moment of the molecule into additive contributions, defined in CLPO basis. By augmenting the proposed model with the Ruedenberg scheme for partitioning the nuclear contribution to the dipole moment, the contributions to the dipole moment associated with particular covalent bonds and lone pairs of the atoms were determined. Using the datasets composed of 11410 12-atomic molecules with zero total charge and the set of 613 conformations of electroneutral 2'-deoxycytidine-5'-monophosphate molecule, it has been found that the error in approximating the total dipole moment of the molecule by the sum of localized contributions, determined in the framework of the proposed model, is close to 10%, and is noticeably below the similar error when only the NPA charges are used to compute the approximate dipole moment. The typical angle between the true dipole moment vector and the dipole moment vector approximated with the proposed model is 5.5 deg.Key words: localized orbitals, CLPO-analysis, dipole moment, conformation.Pages of the article in the issue: 105 - 108Language of the article: Ukrainian
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