<b>A Method of Diatomics in Molecules. I. General Theory and Application to H<sub>2</sub>O</b>

Ellison, Frank O.

doi:10.1021/ja00905a002

Cited by 583 publications

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“…The natural orbitals i and Ã i , in eq. (6), have the shapes of localized MOs, respectively bonding and antibonding, which are orthogonal to each other. The natural orbitals are connected to the GVB pairs by the simple transformation below:…”

Section: Methods Using Semi-localized Orbitalsmentioning

confidence: 99%

“…Thus, Eyring wrote many papers showing the use of VB theory for obtaining potential energy surfaces for kinetics. In the 1960s and 1970s a lot of work has been going in the dynamics community based on VB ideas, for example the popular diatomicsin-molecules theory 6,7 and the bond-energy-bond-order method 8 were both primarily VB-based theories. 9 The predominance of MO-based methods over VB appeared to be firmly established up to the late 1970s.…”

Section: Introductionmentioning

confidence: 99%

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A survey of recent developments in ab initio valence bond theory

Hiberty

Shaik

2006

J Comput Chem

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Starting from the 1980s and onwards, Valence Bond theory has been enjoying renaissance that is characterized by the development of a growing number of ab initio methods, and by many applications to chemical reactivity and to the central paradigms of chemistry. Owing the increase of computational power of modern computers and to significant advances in the methodology, valence bond theory begins to offer a sound and attractive alternative to Molecular Orbital theory. This review aims at summarizing the most important developments of ab initio valence bond methods during the last two or three decades, and is primarily devoted to a description of what the various methods can actually achieve within their specific scopes and limitations. Key available softwares are surveyed.

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Section: Methods Using Semi-localized Orbitalsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

A survey of recent developments in ab initio valence bond theory

Hiberty

Shaik

2006

J Comput Chem

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“…Within this approach the interaction energy in the ground state clusters is predicted simply by summing up all the pairwise Mg( 1 S)-He and He-He contributions. Conversely, in the excited clusters we adopted the DIM formalism [18] to recover the overall Mg-He n interaction energy from the computed two-body Mg( 1 P)-He potentials.…”

Section: Interaction Potentialsmentioning

confidence: 99%

“…Indeed, to the best of our knowledge the only data available is 42 cm −1 for the well depth of the 1 P state, but this single value was reported by Moriwaki et al [13] without any details on the method of calculation. We therefore determined the complete potential energy curves of the three Mg(3s3p)-He states by performing MR-CI computations, since these potentials are necessary for the implementation of the DIM scheme [18].…”

Section: Interaction Potentialsmentioning

confidence: 99%

Predicting atomic dopant solvation in helium clusters: The MgHen case

Mella

Calderoni

Cargnoni

2005

The Journal of Chemical Physics

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We present a quantum Monte Carlo study of the solvation and spectroscopic properties of the Mg doped helium clusters MgHen with n = 2 − 50. Three high level (MP4, CCSD(T) and CCSDT) MgHe interaction potentials have been used to study the sensitivity of the dopant location on the shape of the pair interaction. Despite the similar MgHe well depth, the pair distribution functions obtained in the diffusion Monte Carlo simulations markedly differ for the three pair potentials, therefore indicating different solubility properties for Mg in Hen. Moreover, we found interesting size effects for the behavior of the Mg impurity.As a sensitive probe of the solvation properties, the Mg excitation spectra have been simulated for various cluster sizes and compared with the available experimental results. The interaction between the excited 1 P Mg atom and the He moiety has been approximated using the Diatomics-in-Molecules method and the two excited 1 Π and 1 Σ MgHe potentials. The shape of the simulated MgHe50 spectra show a substantial dependency on the location of the Mg impurity, and hence on the MgHe pair interaction employed.To unravel the dependency of the solvation behavior on the shape of the computed potentials, exact Density Functional Theory has been adapted to the case of doped Hen and various energy distributions have been computed. The results indicate the shape of the repulsive part of the MgHe potential as an important cause of the different behaviours.

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“…[4]. In that work, the electron dynamics was described in terms of approximate diatomics-in-molecules wave functions [23] and the nuclear motion was restricted to the fundamental PES; this restriction is not fully consistent with the CT dynamics, where the electron jumps on the excited PESs, and this mainly explains the overestimation observed in Fig. 1.…”

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confidence: 93%

New Light Shed on Charge Transfer in FundamentalH++H2Collisions

et al. 2013

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There is no consensus on the magnitude and shape of the charge transfer cross section in low-energy H þ þ H 2 collisions, in spite of the fundamental importance of these collisions. Experiments have thus been carried out in the energy range 15 E 5000 eV. The measurements invalidate previous recommended data for E 200 eV and confirm the existence of a local maximum around 45 eV, which was predicted theoretically. Additionally, vibrationally resolved cross sections allow us to investigate the evolution of the underlying charge transfer mechanism as a function of E.

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A Method of Diatomics in Molecules. I. General Theory and Application to H₂O

Cited by 583 publications

References 0 publications

A survey of recent developments in ab initio valence bond theory

A survey of recent developments in ab initio valence bond theory

Predicting atomic dopant solvation in helium clusters: The MgHen case

New Light Shed on Charge Transfer in FundamentalH++H2Collisions

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A Method of Diatomics in Molecules. I. General Theory and Application to H2O

Cited by 583 publications

References 0 publications

A survey of recent developments in ab initio valence bond theory

A survey of recent developments in ab initio valence bond theory

Predicting atomic dopant solvation in helium clusters: The MgHen case

New Light Shed on Charge Transfer in FundamentalH++H2Collisions

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A Method of Diatomics in Molecules. I. General Theory and Application to H₂O