Intermolecular potentials for CH4, CH3F, CHF3, CH3Cl, CH2Cl2, CH3CN, and CO2

Böhm, Hans‐Joachim; Ahlrichs, Reinhart; Scharf, Peter C.; Schiffer, Heinz

doi:10.1063/1.447773

Cited by 111 publications

(35 citation statements)

References 40 publications

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“…This approach has already been applied successfully to various systems to investigate gas-phase and liquid-phase properties [19,[25][26][27]. Details of the application to (C2H4) 2 and the properties of liquid and solid ethene will be published elsewhere [123.…”

Section: Ae~i)~o = E Qi Q/rijmentioning

confidence: 99%

“…The pair-potential used for the theoretical investigation of ethene clusters was constructed with the help of the test particle method developed by B6hm and Ahlrichs [13,19]: The total interaction energy for an A2-dimer is approximated by three terms: (3) A w, (1) ~r~p is the first-order contribution to the electronexchange energy. The distance and orientation-dependence is approximated by a sum of exponential sitesite interactions.…”

Section: The Ethene Pair-potentialmentioning

confidence: 99%

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The structure of C2H4 clusters from theoretical interaction potentials and vibrational predissociation data

Ahlrichs

Brode

Buck³

et al. 1990

Z Phys D - Atoms, Molecules and Clusters

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Optimized geometries and binding energies are calculated for ethene (ethylene) dimers, trimers, and tetramers based on a pairwise additive dimer potential. From these results intermolecular frequencies and relative abundancies (catchment areas) of the different isomers are obtained and compared with the results of accurate measurements of the photodissociation upon absorption of one photon of a CO 2 laser in the region of the v7 monomer absorption band at 949 cm-~. The clusters are size selected in a scattering experiment and show for a cluster size from n = 2 to n = 6 a frequency maximum shifted by 3 cm-1 to the blue compared with the monomer. The result is explained by the predominance of chains and chain-like structures of the clusters in the photodissociation process. The chains consist of cross-like dimer sub-units.

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Section: Ae~i)~o = E Qi Q/rijmentioning

confidence: 99%

Section: The Ethene Pair-potentialmentioning

confidence: 99%

The structure of C2H4 clusters from theoretical interaction potentials and vibrational predissociation data

Ahlrichs

Brode

Buck³

et al. 1990

Z Phys D - Atoms, Molecules and Clusters

Self Cite

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“…These models do not represent the local anis0tropy of charge distributions in large molecules with multiple functional groups such as amino acids; the detailed local description, involving higher atomic multipole moments, is needed to properly describe electrostatic interactions at separation distances close to van der Waals contacts [1-2, 14-15a]. The applications of point charge models, fitting only molecular moments, have previously been used; however, this treatment was limited to small and symmetric molecules [13,[16][17][18][19]. In short, these models are not applicable to intra-molecular interactions, such as those in proteins [1-2, 15a].…”

Section: Introductionmentioning

confidence: 99%

Point charge representation of multicenter multipole moments in calculation of electrostatic properties

Sokalski

Shibata

Ornstein

et al. 1993

Theoret. Chim. Acta

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Distributed Point Charge Models (PCM) for CO, (H2O)2, and HS-SH molecules have been computed from analytical expressions using multi-center multipole moments. The point charges (set of charges including both atomic and non-atomic positions) exactly reproduce both molecular and segmental multipole moments, thus constituting an accurate representation of the local anisotropy of electrostatic properties. In contrast to other known point charge models, PCM can be used to calculate not only intermolecular, but also intramolecular interactions. Comparison of these results with more accurate calculations demonstrated that PCM can correctly represent both weak and strong (intramolecular) interactions, thus indicating the merit of extending PCM to obtain improved potentials for molecular mechanics and molecular dynamics computational methods.

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“…1(f)) is widely used in industrial manufacture and is always the favorite for scientists in experiment and theory. [66][67][68][69][70] Simply speaking, the tetrahedral hybridized C in CH 3 Cl forms four single covalent bonds with three H and one Cl. Delightedly, our global minimum B 5 O 5 − (3) can be considered as the boron oxide analog of CH 3 Cl.…”

Section: B Tetrahedral B 5 Omentioning

confidence: 99%

A first-principles study on the B5O5+/0 and B5O5− clusters: The boron oxide analogs of C6H5+/0 and CH3Cl

Tian

You

et al. 2015

The Journal of Chemical Physics

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The concept of boronyl (BO) and the BO/H isolobal analogy build an interesting structural link between boron oxide clusters and hydrocarbons. Based upon global-minimum searches and first-principles electronic structural calculations, we present here the perfectly planar C2v B5O5 (+) (1, (1)A1), C2v B5O5 (2, (2)A1), and tetrahedral Cs B5O5 (-) (3, (1)A') clusters, which are the global minima of the systems. Structural and molecular orbital analyses indicate that C2v B5O5 (+) (1) [B3O3(BO)2 (+)] and C2v B5O5 (2) [B3O3(BO)2] feature an aromatic six-membered boroxol (B3O3) ring as the core with two equivalent boronyl terminals, similar to the recently reported boronyl boroxine D3h B6O6 [B3O3(BO)3]; whereas Cs B5O5 (-) (3) [B(BO)3(OBO)(-)] is characterized with a tetrahedral B(-) center, terminated with three BO groups and one OBO unit, similar to the previously predicted boronyl methane Td B5O4 (-) [B(BO)4 (-)]. Alternatively, the 1-3 clusters can be viewed as the boron oxide analogs of phenyl cation C6H5 (+), phenyl radical C6H5, and chloromethane CH3Cl, respectively. Chemical bonding analyses also reveal a dual three-center four-electron (3c-4e) π hyperbond in Cs B5O5 (-) (3). The infrared absorption spectra of B5O5 (+) (1), B5O5 (2), and B5O5 (-) (3) and anion photoelectron spectrum of B5O5 (-) (3) are predicted to facilitate their forthcoming experimental characterizations. The present work completes the BnOn (+/0/-) series for n = 1-6 and enriches the analogous relationship between boron oxides and hydrocarbons.

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Intermolecular potentials for CH4, CH3F, CHF3, CH3Cl, CH2Cl2, CH3CN, and CO2

Cited by 111 publications

References 40 publications

The structure of C2H4 clusters from theoretical interaction potentials and vibrational predissociation data

The structure of C2H4 clusters from theoretical interaction potentials and vibrational predissociation data

Point charge representation of multicenter multipole moments in calculation of electrostatic properties

A first-principles study on the B5O5+/0 and B5O5− clusters: The boron oxide analogs of C6H5+/0 and CH3Cl

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