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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
By Jacek Koput1,a)
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Affiliations:
1 Department of Chemistry, Adam Mickiewicz University, 61–614 Poznań, Poland
a) Electronic mail: koput@amu.edu.pl
J. Chem. Phys. 138, 234301 (2013)
/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

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.

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.

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

Table I.

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

Table II.

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

Table III.

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

Table IV.

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

Table V.

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

Table VI.

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

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.

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.

/content/aip/journal/jcp/138/23/10.1063/1.4810864
2013-06-18
2014-04-25

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