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A new electron-methanol molecule pseudopotential and its application for the solvated electron in methanol
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10.1063/1.3385798
/content/aip/journal/jcp/132/15/10.1063/1.3385798
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/15/10.1063/1.3385798

Figures

Image of FIG. 1.
FIG. 1.

Electron density of the first excess electron state in the SE approximation (dashed line) and density of the exact pseudowave function which minimizes the kinetic energy (solid line) without (left column) and with the application of the confining potential (right column) of Eq. (1) in various molecular directions: O–H, C–H in-plane and dipole through the com of the molecule (from top to bottom).

Image of FIG. 2.
FIG. 2.

Electron density of the exact pseudowave function of the excess electron which minimizes the kinetic energy (solid line), using the SRR local repulsion (dashed line) and using the SRR+SCE local potential (dotted line) in various molecular directions: O–H, C–H in-plane and dipole through the com of the molecule (from top to bottom).

Image of FIG. 3.
FIG. 3.

The fitted SE potential (dashed line), the polarization contribution (dotted line), and the total potential (solid line) in various molecular directions: O–H, C–H in-plane and dipole through the com of the molecule (from top to bottom).

Image of FIG. 4.
FIG. 4.

Time evolution of the ground state and the first excited state energies of an equilibrium solvated electron in a methanol bath.

Image of FIG. 5.
FIG. 5.

Electron-molecular site pair distribution functions. Top panel: electron-hydroxyl hydrogen (bold) and electron-oxygen (dashed) distribution functions. Bottom panel: electron-methyl hydrogen (bold) and electron-center of mass of the molecule (dashed) distribution functions.

Image of FIG. 6.
FIG. 6.

Optical absorption spectrum of a solvated excess electron in methanol.

Tables

Generic image for table
Table I.

Optimized parameter set for the new electron-methanol molecule pseudopotential. All quantities are in atomic units.

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/content/aip/journal/jcp/132/15/10.1063/1.3385798
2010-04-21
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A new electron-methanol molecule pseudopotential and its application for the solvated electron in methanol
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/15/10.1063/1.3385798
10.1063/1.3385798
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