A MP2 and CCSD(T) theoretical investigation on the weak dihydrogen-bonded interactions between HBBH (1Δg) and HM (M=Li, Na, K, BeH, MgH or CaH)

Ai-qin, Yao; Ren, Fangfang

doi:10.1016/j.comptc.2010.11.014

Cited by 7 publications

(1 citation statement)

References 42 publications

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“…The description of different dihydrogen bonds has been the subject of numerous theoretical investigations both at the correlated wave function ,,− and density functional theory (DFT) levels. ,,− ,− These studies analyzed in some details different properties of a wide number of complexes, computing structures and interaction energies as well as studying the nature and peculiar characteristics of this bonding. However, to date, only few benchmark studies , have been considered for this important topic.…”

Section: Introductionmentioning

confidence: 99%

Wave Function and Density Functional Theory Studies of Dihydrogen Complexes

Fabiano

Constantin

Sala

2014

J. Chem. Theory Comput.

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We performed a benchmark study on a series of dihydrogen bond complexes and constructed a set of reference bond distances and interaction energies. The test set was employed to assess the performance of several wave-function correlated and density functional theory methods. We found that second-order correlation methods describe relatively well the dihydrogen complexes. However, for high accuracy inclusion of triple contributions is important. On the other hand, none of the considered density functional methods can simultaneously yield accurate bond lengths and interaction energies. However, we found that improved results can be obtained by the inclusion of non-local exchange contributions.

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Section: Introductionmentioning

confidence: 99%

Wave Function and Density Functional Theory Studies of Dihydrogen Complexes

Fabiano

Constantin

Sala

2014

J. Chem. Theory Comput.

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Intermolecular C-H∙∙∙H-M dihydrogen bonds in five-membered heterocyclic complexes: a DFT and ab-initio study

Duraisamy

Gopalan²,

Angamuthu

2020

Monatsh Chem

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Theoretical insight into the BH3·HCN adsorption on the Co(100) and Co(110) surfaces as hydrogen storage

2017

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Fifteen configurations and adsorption energies of the adsorption sites of BH∙∙∙HCN on Co(100) and Co(110) surfaces were investigated using the density functional theory. The results show that after BH∙∙∙HCN is adsorbed, although there is no general behavior for the H∙∙∙H distances, the adsorption energies of BH∙∙∙HCN are always far stronger than those of H on Co surfaces, suggesting that the dihydrogen-bonded complex, one kind of prospective material for reversible hydrogen storage, can be tightly adsorbed on the surfaces of metals. Thus, the attempts to store the significant amounts of H can be successful by the way that the dihydrogen-bonded complexes are adsorbed on the surfaces of metals. The stability and binding mechanism was analyzed by the Mulliken charge population and reduced density gradients (RDGs) methods. Graphical Abstract BH···HCN adsorption on Co surface.

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A MP2 and CCSD(T) theoretical investigation on the weak dihydrogen-bonded interactions between HBBH (1Δg) and HM (M=Li, Na, K, BeH, MgH or CaH)

Cited by 7 publications

References 42 publications

Wave Function and Density Functional Theory Studies of Dihydrogen Complexes

Wave Function and Density Functional Theory Studies of Dihydrogen Complexes

Intermolecular C-H∙∙∙H-M dihydrogen bonds in five-membered heterocyclic complexes: a DFT and ab-initio study

Theoretical insight into the BH3·HCN adsorption on the Co(100) and Co(110) surfaces as hydrogen storage

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