Intermolecular interactions

Kaplan, Inna G.; Rodimova, O. B.

doi:10.1070/pu1978v021n11abeh005715

Cited by 30 publications

(27 citation statements)

References 50 publications

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“…The same situation was observed for Li, clusters [20] and Cu3 clusters [21]. We may therefore conclude that this situation is typical for clusters composed of atoms with one valence electron.…”

Section: International Journal Of Quantum Chemistrysupporting

confidence: 69%

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Nonadditive interactions and the relative stability of neutral and anionic silver clusters

Kaplan

Santamaría

Novaro

1995

Int J of Quantum Chemistry

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mWe discuss the physical nature of nonadditivity in many-particle systems and the methods of calculations of nonadditive contributions to the interaction energy. For neutral clusters, a closed recurrence formula which expresses the energy of m-body interactions through the energies of 2-, 3-, and ( m -1)-body ones is obtained. The general approach for calculation of the nonadditive contribution in the interaction energy of charged systems is developed. The comparative calculation of anionic and neutral silver clusters shows that the geometry of the most stable anionic clusters is established mainly by the additive forces. The stability of neutral silver clusters is determined by the competition of attractive additive forces and repulsive nonadditive ones. 0 1995 John Wiley

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Section: International Journal Of Quantum Chemistrysupporting

confidence: 69%

“…4 in [l]). The nonadditive forces in heavy-metal clusters had been investigated until recently only for trimers: Pd3 [19], Cu3 [21], and Ag3 [22].…”

mentioning

confidence: 99%

Nonadditive interactions and the relative stability of neutral and anionic silver clusters

Kaplan

Santamaría

Novaro

1995

Int J of Quantum Chemistry

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“…As mentioned in previous chapter, for the correct estimation of thermodynamic and structural parameters of the surfactant clusterization, one needs to carry out corresponding calculations with accounting for the electron correlation because the important effect of dispersion attraction between molecular systems with closed shells has purely correlation nature [183][184][185][186]. However, such calculations are difficult at existing level of the PC abilities even for molecules containing several tens of atoms using the most theoretically based ab initio methods with small basic sets.…”

Section: Model and Methods Descriptionmentioning

confidence: 99%

“…Therefore, the current nonempirical quantum chemical methods installed on modern PCs allow the investigation of systems containing no more than ten atoms. For appropriate description of the thermodynamic parameters of surfactant clusterization, corresponding calculations should be made with account for electron correlation [21][22][23]. The ideal method for such purpose is the full configuration interaction (FCI) method and the coupled cluster method covering single, double, and triple excitations iteratively (CCSDT) [24].…”

Section: Quantum Mechanical Simulationsmentioning

confidence: 99%

Theoretical description of 2D-cluster formation of nonionic surfactants at the air/water interface

2015

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Recent progress in modeling of the surfactant behavior from atomistic to continuous at the air/water interface across different space-time scales is reviewed. Advantages and disadvantages of modern quantum mechanical, molecular dynamical, and mesoscale methods are discussed for description of interactions between amphiphilic molecules leading to formation of 2D films. The use of nonempirical and semiempirical methods for assessment of the thermodynamic and structural parameters of large van der Waals complexes is of particular interest. An approach for calculation of the thermodynamic and structural parameters of clusterization for nonionic surfactants at the air/water interface is proposed on the basis of the quantum chemical semiempirical PM3 method. This approach implicitly takes into account the influence of the interface on the surfactant molecules via stretching and orienting effect. The calculations are carried out in the supermolecule approximation for a limited number of small amphiphilic aggregates with different alkyl chain. The correlation analysis of the calculated data array provides the increments contributing by the intermolecular CH···HC interactions and interactions between hydrophilic parts into the thermodynamic parameters of formation and clusterization. Obtained increments are further used for constructing the dependencies of the thermodynamic clusterization parameters per one monomer on the alkyl chain length for large clusters up to 2D films. In the framework of the proposed theoretical approach, the next parameters are calculated as follows: enthalpy, entropy, and Gibbs' energy of clusterization for 11 homologous series of nonionic surfactants, threshold chain length enabling the process of monolayer formation at standard conditions, the Btemperature effect^of clusterization, and the structural parameters of the monolayer unit cell (particularly the tilt angle) depending on the size of the hydrophilic headgroup of the amphiphilic compound.

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“…The group-theoretical approach for finding quantum states of arbitrary systems allowed by the Pauli exclusive principle was elaborated in Refs. [5][6][7] (see also Ref. [8]).…”

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confidence: 97%

Is the Pauli exclusive principle an independent quantum mechanical postulate?

Kaplan

2002

Int J of Quantum Chemistry

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Foundation of the Pauli exclusive principle is discussed. It isdemonstrated that the indistinguishability principle is insensitive to the permutation symmetry of the wave function and cannot be used as a criterion for the verification of the Pauli exclusive principle. The heuristic arguments are given in favor that the existence in nature of only the nondegenerate permutation representations (symmetrical and antisymmetrical) is not occasional. As follows from our analysis of possible scenarios, the permission of degenerate permutation representations leads to contradictions with the concept of particle identity and their independence. Thus, the prohibition of degenerate permutation states by the Pauli exclusive principle follows from the general physical assumptions inside quantum theory, but the problem of spinstatistics connection is still open. It is pointed out that the Pauli exclusive principle and the Jahn-Teller effect have some similar features.

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Intermolecular interactions

Cited by 30 publications

References 50 publications

Nonadditive interactions and the relative stability of neutral and anionic silver clusters

Nonadditive interactions and the relative stability of neutral and anionic silver clusters

Theoretical description of 2D-cluster formation of nonionic surfactants at the air/water interface

Is the Pauli exclusive principle an independent quantum mechanical postulate?

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