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The vibrational bound states of isomerising disilyne
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10.1063/1.4817533
/content/aip/journal/jcp/139/6/10.1063/1.4817533
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/6/10.1063/1.4817533

Figures

Image of FIG. 1.
FIG. 1.

Orthogonal satellite vectors. The position of the point M is as defined by Mladenović.

Image of FIG. 2.
FIG. 2.

The lowest 401 totally symmetric computed energy levels of SiH relative to the dibridged ground state. (State number 401 is the ground state.) The states are separated by isomer: (left to right) dibridged, monobridged, vinyl, and .

Image of FIG. 3.
FIG. 3.

From left to right: ground vibrational state probability densities (as functions of the angles θ and θ) of the dibridged, monobridged, and disilavinylidene isomers of SiH (totally symmetric states 1, 33, and 89, respectively); the computed energies of these states relative to the dibridged ground state are 0.0, 3163.6, and 4210.9 cm.

Image of FIG. 4.
FIG. 4.

Probability densities (as functions of the angles θ and θ) for low lying totally symmetric excited vibrational states of the dibridged, monobridged, and disilavinylidene isomers of SiH: (left to right) state 10, dibridged 2ν; state 44, monobridged 2ν; and state 136, disilavinylidene 2ν. The computed energies of these states relative to the dibridged ground state are 2006.3, 3488.9, and 4692.0 cm, respectively – see Table III for mode numbering.

Image of FIG. 5.
FIG. 5.

States with probability densities delocalised along the reaction paths dibridged-monobridged [left and centre] and disilavinylidene-monobridged [right] (totally symmetric states 169, 185, and 218, respectively with computed energies relative to the dibridged ground state of 4900.3, 5012.2, and 5218.7 cm).

Image of FIG. 6.
FIG. 6.

Nearest neighbour distribution of SiH totally symmetric vibrational energy levels.

Image of FIG. 7.
FIG. 7.

States with a high degree of localisation in the -bent configuration: ground state [left]; [centre]; and with delocalisation along the -monobridged reaction path [right]. These are totally symmetric states 401, 633, and 944 with computed energies of 5900.8, 6454.4, and 6969.9 cm, respectively.

Tables

Generic image for table
Table I.

Energies (in cm) of the SiH critical points relative to the dibridged global minimum.

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Table II.

Orthogonal satellite coordinate equilibrium geometries of SiH critical points on the potential energy surface of Law ; distances in Å, angles in degrees.

Generic image for table
Table III.

Vibrational mode numbering for SiH isomers.

Generic image for table
Table IV.

Calculated vibrational energies and assignments of SiH.

Generic image for table
Table V.

Observed and calculated SiH dibridged fundamentals and inversion splittings for the ground state, fundamentals, and first and second overtones of the ν inversion mode.

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/content/aip/journal/jcp/139/6/10.1063/1.4817533
2013-08-12
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The vibrational bound states of isomerising disilyne
http://aip.metastore.ingenta.com/content/aip/journal/jcp/139/6/10.1063/1.4817533
10.1063/1.4817533
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