Toward a Rigorous Definition of a Strength of Any Interaction Between Bader's Atomic Basins

I. Ananyev; Дмитриенко А.; Карноухова В.; Лысенко К.

doi:10.1021/acs.jpca.7b01495

Публикации

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Toward a Rigorous Definition of a Strength of Any Interaction Between Bader's Atomic Basins

Journal of Physical Chemistry A. 2017. Vol. 121. No. 23. P. 4517–4522.

Ананьев И. В., Дмитриенко А., Карноухова В., Лысенко К.

Язык: английский

DOI

Ключевые слова: electron density hydrogen bonding QTAIM noncovalent interactions covalent bond force constant

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Monte Carlo and molecular dynamics computer simulations using the rigid TIP4P and the flexible BJH intermolecular H2O potentials were carried out for 50 states of supercritical water characterizing a very wide range of thermodynamic conditions, 573 ≤ T ≤ 1273 K; 0.02 ≤ rho ≤ 1.67 g/cm3; 10 ≤ P ≤ 10,000 MPa. Good agreement ...

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