Communication: Transient anion states of phenol…(H2O)<i>n</i> (<i>n</i> = 1, 2) complexes: Search for microsolvation signatures

Oliveira, Eliane M. de; Freitas, Thiago Corrêa de; Coutinho, Kaline; Varella, Márcio T. do N.; Canuto, Sylvio; Lima, Marco A. P.; Bettega, M. H. F.

doi:10.1063/1.4892066

Cited by 16 publications

(10 citation statements)

References 33 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The results provide a clear description of how changes to the static and exchange potentials experienced by the scattering electron affect the resonances. The results confirm the conclusions obtained by of Freitas, Bettega and collaborators [4][5][6] using the Schwinger Multichannel method: water acting as a hydrogen donor stabilizes the resonances.…”

Section: Discussionsupporting

confidence: 91%

Theoretical study of resonance formation in microhydrated molecules. I. Pyridine-(H2O)n, n = 1,2,3,5

Sieradzka

Gorfinkiel

2017

The Journal of Chemical Physics

View full text Add to dashboard Cite

We present R-matrix calculations for electron scattering from microhydrated pyridine. We studied the pyridine-HO cluster at static-exchange (SE), SE + polarization, and close-coupling levels, and pyridine-(HO) n = 2, 3, and 5 at SE level only in order to investigate the effect of hydrogen bonding on the resonances of pyridine. We analyse the results in terms of direct and indirect effects. We observe that the total (direct plus indirect) effect of microhydration leads to the stabilization of all resonances studied, both shape and core-excited. The size of the shift is different for different resonances and seems to be linked to the dipole moment of the cluster.

show abstract

Section: Discussionsupporting

confidence: 91%

Theoretical study of resonance formation in microhydrated molecules. I. Pyridine-(H2O)n, n = 1,2,3,5

Sieradzka

Gorfinkiel

2017

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…Second, for water, the dominating effect is due to its polarity, and water will either strongly stabilize or destabilize the π* temporary anion depending on whether it points the positive or negative side of its dipole toward ethene. This is similar to previous findings. − Yet, a secondary stabilizing effect emerges, if the water OH bonds are pointed directly toward the π* lobes, a hydrogen bond-like stabilization. Note that in the minimum energy structure 13, the OH bond points at the bond center to maximize its interaction with the occupied π orbital of neutral ethene.…”

Section: Discussionsupporting

confidence: 92%

“…Yet, if all 2p1h configurations are included, static-exchange-plus-polarization is unbalanced, and in practical calculations, only a subset of the 2p1h space is used (see refs or ). However, due to the low cost of these CI spaces, fairly large molecules and clusters can be studied, and recently, scattering calculations employing these computational levels have been applied to water clusters of formaldehyde, phenol, pydridine, and thymine. − Last, applications can focus on small to moderately sized molecules. Then suitably modified quantum chemistry methods can predict the energy and lifetime of temporary anions using coupled cluster quality or similarly reliable approaches (for recent examples, see refs and − ).…”

Section: Introductionmentioning

confidence: 99%

Temporary Anion States of Ethene Interacting with Single Molecules of Methane, Ethane, and Water

2018

View full text Add to dashboard Cite

When an excess electron is added into the π* orbital of ethene, the resulting anion decays by electron autodetachment; that is, it represents an electronic state referred to as a temporary anion or resonance state. Here, the influence of a cluster environment on the energy and lifetime of this state is investigated. The clusters considered are ethene···CH, ethene···CH, and ethene···HO. Most of these clusters are systematically constructed so that the solvent interacts with the π system in a specific way, and are thus by construction not minima with respect to all intermolecular degrees of freedom. However, for water, in addition, a minimal energy structure is examined. Systematic variation of the solvent and solvation geometry allows us to identify trends regarding effects due to polarizability, excluded volume, and polarity of the solvent molecules. The resonance parameters of ethene and all temporary cluster anions are computed with the symmetry-adapted cluster-configuration interaction electronic structure method in combination with a complex absorbing potential. This method is well-established for small to intermediate sized molecules. In addition to the study of the solvation effects themselves, the question of how many basis functions are needed on the closed-shell solvating unit is examined.

show abstract

“…Another problem that we were able to study was the influence of microsolvation in the shape resonance of small molecules such as formaldehyde [99], formic acid [100] and phenol [101]. We show in Figures 9-11 the cross sections for complexes of formic acid with one and two surrounding water molecules.…”

Section: Elastic Scattering: Single Open Channelmentioning

confidence: 99%

Recent advances in the application of the Schwinger multichannel method with pseudopotentials to electron-molecule collisions

et al. 2015

Self Cite

View full text Add to dashboard Cite

Abstract. The Schwinger multichannel method [K. V. McKoy, Phys. Rev. A 30, 1734 (1984)], which is based on the Schwinger variational principle for the scattering amplitude [J. Schwinger, Phys. Rev. 72, 742 (1947)], was designed to account for exchange, polarization and electronically multichannel coupling effects in the low-energy region of electron scattering from molecules with arbitrary geometry. The applications of the method became more ambitious with the availability of computer power combined with parallel processing, use of norm-conserving pseudopotentials and improvement of the description of target excited states (minimal orbital basis for single configuration interaction). The most recent applications involving 33 and 45 electronically open channels for phenol and ethylene molecules, represent good examples of the present status of the method. In this colloquium, we review the strategy and point out new directions to apply the method in its full extension.

show abstract

Communication: Transient anion states of phenol…(H2O)n (n = 1, 2) complexes: Search for microsolvation signatures

Cited by 16 publications

References 33 publications

Theoretical study of resonance formation in microhydrated molecules. I. Pyridine-(H2O)n, n = 1,2,3,5

Theoretical study of resonance formation in microhydrated molecules. I. Pyridine-(H2O)n, n = 1,2,3,5

Temporary Anion States of Ethene Interacting with Single Molecules of Methane, Ethane, and Water

Recent advances in the application of the Schwinger multichannel method with pseudopotentials to electron-molecule collisions

Contact Info

Product

Resources

About