Nonbonding interaction potential of ethylene dimer obtained from ab initio molecular orbital calculations: prediction of a D2d structure

Tsuzuki, Seiji; Tanabe, K.

doi:10.1021/j100205a040

Cited by 38 publications

(40 citation statements)

References 6 publications

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“…Alberts et al [9] carried out ab initio calculations at the MP2 level, in which the D 2d cross form was not taken into account. Tsuzuki and Tanabe [11] calculated energies of a variety of dimer structures at the MP2/6-311G(2d, 2p) level and concluded that the D 2d structure is the most stable, in agreement with the results obtained by Ritter and Gruen [6], Chan et al [5], and Ahlrichs et al [7].…”

Section: Introductionsupporting

confidence: 78%

“…The equilibrium structure of the dimer is not the cross D 2d form reported in Refs. [5][6][7]11]. The energy difference between the global-minimum and cross forms is small (0.1 kJ mol -1 ) and thereby it is important to take into account large-amplitude motion involving deformations from the equilibrium structure.…”

Section: Resultsmentioning

confidence: 99%

“…In the study by Ahlrichs et al [7], the intermolecular potential is constructed with the aid of ab initio calculations with no electron correlation effect. Tsuzuki and Tanabe [11] indicate that potentials of the ethylene dimer without the electron correlation effect are very shallow. Accordingly the intermolecular potential in Ref.…”

Section: Calculationmentioning

confidence: 99%

“…Some investigations on ethylene clusters were carried out [5][6][7][8][9][10][11][12][13]. Chan et al [5] examined the structure of the dimer with rotationally resolved infrared spectroscopy; from the experimental rotational constants the dimer was estimated to take the D 2d cross form shown in Fig.…”

Section: Introductionmentioning

confidence: 99%

“…Ab initio calculations are carried out for only the dimer [8,11]. The model based on the pairwise potential [7] predicts the structures of the clusters for n = 2 -4.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical investigation on structural properties of ethylene clusters (C2H4)n (n⩽25)

Takeuchi

2011

Computational and Theoretical Chemistry

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Section: Introductionsupporting

confidence: 78%

Section: Resultsmentioning

confidence: 99%

Section: Calculationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

“…Ab initio calculations are carried out for only the dimer [8,11]. The model based on the pairwise potential [7] predicts the structures of the clusters for n = 2 -4.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical investigation on structural properties of ethylene clusters (C2H4)n (n⩽25)

Takeuchi

2011

Computational and Theoretical Chemistry

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Interactions of Molecules with cis and trans Double Bonds: A Theoretical Study of cis‐ and trans‐2‐Butene

2015

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Noncovalent interactions of cis- and trans-2-butene, as the smallest model systems of molecules with cis and trans double bonds, were studied to find potential differences in interactions of these molecules. The study was performed using quantum chemical methods including very accurate CCSD(T)/CBS method. We studied parallel and displaced parallel interactions in 2-butene dimers, in butane dimers, and between 2-butene and saturated butane. The results show the trend that interactions of 2-butene with butane are the strongest, followed by interactions in butane dimers, whereas the interaction in 2-butene dimers are the weakest. The strongest calculated interaction energy is between trans-2-butene and butane, with a CCSD(T)/CBS energy of -2.80 kcal mol(-1) . Interactions in cis-2-butene dimers are stronger than interactions in trans-2-butene dimers. Interestingly, some of the interactions involving 2-butene are as strong as interactions in a benzene dimer. These insights into interactions of cis- and trans-2-butene can improve understanding of the properties and processes that involve molecules with cis and trans double bonds, such as fatty acids and polymers.

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Electrostatic energy in the effective fragment potential method: Theory and application to benzene dimer

2006

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Evaluation of the electrostatic energy within the effective fragment potential (EFP) method is presented.The performance of two variants of the distributed multipole analysis (DMA) together with two different models for estimating the charge penetration energies was studied using six homonuclear dimers. The importance of damping the higher order multipole terms, i.e. charge dipole, was also investigated. Damping corrections recover more than 70% of the charge penetration energy in all dimers, whereas higher order damping introduces only minor improvement. Electrostatic energies calculated by the numerical DMA are less accurate than those calculated by the analytic DMA. Analysis of bonding in the benzene dimer shows that EFP with inclusion of the electrostatic damping term performs very well compared to the high-level coupled cluster singles, doubles, and perturbative triples method. The largest error of 0.4 kcal/mol occurs for the sandwich dimer configuration. This error is about half the size of the corresponding error in second order perturbation theory. Thus, EFP in the current implementation is an accurate and computationally inexpensive method for calculating interaction energies in weakly bonded molecular complexes.

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Nonbonding interaction potential of ethylene dimer obtained from ab initio molecular orbital calculations: prediction of a D2d structure

Cited by 38 publications

References 6 publications

Theoretical investigation on structural properties of ethylene clusters (C2H4)n (n⩽25)

Theoretical investigation on structural properties of ethylene clusters (C2H4)n (n⩽25)

Interactions of Molecules with cis and trans Double Bonds: A Theoretical Study of cis‐ and trans‐2‐Butene

Electrostatic energy in the effective fragment potential method: Theory and application to benzene dimer

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