Retrieving interaction potentials from the topology of the electron density distribution: The case of hydrogen bonds

Journal of Chemical Physics

Volumn 113, Issue 14, 2000, Pages 5686-5694

  Espinosa, E ^a   Molins, E ^b  

^a UNIVERSITÉ DE BOURGOGNE   (France)

^b INSTITUT DE CIÈNCIA DE MATERIALS DE BARCELONA ICMAB CSIC   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CARRIER CONCENTRATION; CRYSTALLINE MATERIALS; DISSOCIATION; INFRARED SPECTROSCOPY; POLARIZATION; QUANTUM THEORY; TOPOLOGY; X RAY DIFFRACTION;

BUCKINGHAM POTENTIALS;

HYDROGEN BONDS;

EID: 0034300163     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1290612     Document Type: Article

References (31)

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15. 0) should be close to d(H...O) = 1.996 Å.
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17. d. 17 This condition is mathematically reached when the involved entities are separated at an infinite distance.
18. 0.
19. 0) should be a function of the external constraints, as for instance temperature and pressure. However, for clarity, we assume that those (except the temperature) are constant at their standard values in normal conditions.
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21. Defined as the difference between the crystal Harrree-Fock unit-cell energy divided by the number of molecules in the unit cell and the Hartree-Fock energy for an isolated molecule at the same geometry, using the same basis set.
22. 0 = - 19.9 and -16.8 kJ/mol, which are also in very good agreement with the reported result of Ref. 12.
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24. 0 mol), we obtain (Formula Presented)
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29. It is pointed out that neither Morse nor 6-exp potentials include angular dependence of the hydrogen bond energy. However, even if this contribution is usually believed to be very important, the angular dependence is implicitly taken into account when dealing with nonbonded interactions, as Kitaigorodsky pointed out in Ref. 3.
30. In the case of the H...O closed-shell interaction: Δr = 0.318 Å.
31. The ratio between homologous parameters (belonging to attractive and repulsive contributions) gives a measure of their corresponding influence in the function and leads to the final behavior of the potential.