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Ab initio potential energy surface and vibration-rotation energy levels of lithium monohydroxide
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10.1063/1.4810864
/content/aip/journal/jcp/138/23/10.1063/1.4810864
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/23/10.1063/1.4810864

Figures

Image of FIG. 1.
FIG. 1.

The total energy of LiOH (solid line) and LiOLi (dashed line) as a function of the valence angle LiOX (X=H, Li), calculated for the fixed equilibrium LiO and OH bond lengths. The functions are drawn to a common scale. Location of the ground and first excited states of the LiOX bending mode ν is shown schematically.

Image of FIG. 2.
FIG. 2.

Natural atomic charges (in ) for the equilibrium configuration of LiOH and LiOLi, calculated using the HF/MP2 method with the aug-cc-pCVTZ basis set.

Image of FIG. 3.
FIG. 3.

The total energy of LiOH as a function of the valence angle LiOH, calculated for the fixed equilibrium LiO and OH bond lengths using the HF (circles) and CCSD(T) (diamonds) methods, both with the aug-cc-pCV6Z basis set. The functions are drawn to a common scale. The function illustrating the classical electrostatic interaction energy (dashed line) is given for a comparison, see the text.

Tables

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Table I.

Molecular parameters for the Σ state of LiOH determined at the CCSD(T)/aug-cc-pCVZ level of theory.

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Table II.

Molecular parameters for the Σ state of LiOH determined at the CCSD(T)-F12b/cc-pCVZ-F12 level of theory.

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Table III.

Molecular parameters for the Σ state of LiOH determined using various potential energy surfaces.

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Table IV.

Born-Oppenheimer (++) and adiabatic (+++) anharmonic force field [the expansion coefficients of Eq. (1) , in hartrees] for the Σ state of LiOH.

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Table V.

Vibrational term values (in cm) and the effective rotational and quartic centrifugal distortion constants (in MHz) for the Σ state of LiOH.

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Table VI.

Vibrational term values (in cm) and the effective rotational and quartic centrifugal distortion constants (in MHz) for the Σ state of LiOD.

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Table VII.

Calculated vibrational term values (in cm) and the effective rotational and quartic centrifugal distortion constants (in MHz) for the Σ state of LiOH.

Generic image for table
Table VIII.

Calculated vibrational term values (in cm) and the effective rotational and quartic centrifugal distortion constants (in MHz) for the Σ state of LiOH.

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/content/aip/journal/jcp/138/23/10.1063/1.4810864
2013-06-18
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio potential energy surface and vibration-rotation energy levels of lithium monohydroxide
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/23/10.1063/1.4810864
10.1063/1.4810864
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