Author:
Fan Xiao-Wei ,Geng Zhen-Duo ,Zhang Yan-Song ,
Abstract
The equilibrium structure, harmonic frequency and dissociation energy of the ground state of OH are calculated using density functional theory (B3LYP) method and quadratic CI method including single, double and triple substitutions (QCISD(T)). Based on the theory of atomic and molecular statics, the reasonable dissociation limit for the ground state (X2Π) of OH is derived. The potential energy curve and relevant optical constants of this state are obtained by least square fitting to the Murrell-Sorbie function. All calculation results are in good agreement with the experimental data.
Publisher
Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences
Subject
General Physics and Astronomy
Cited by
9 articles.
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1. Laser cooling of OH molecules in theoretical approach;Acta Physica Sinica;2017
2. The ab initio and potential energy curve of OH, OCI and HOCI(1A');Acta Physica Sinica;2012
3. Geometrical structures, vibrational frequencies, force constants and dissociation energies of isotopic water molecules (H
2
O, HDO, D
2
O, HTO, DTO, and T
2
O) under dipole electric field;Chinese Physics B;2011-06
4. Study of Emission Spectroscopy of OH Radicals in Pulsed Corona Discharge;SPECTROSC SPECT ANAL;2010
5. Structures and potential energy function of radical anion OH−(X1Σ+, a3П, 3Σ+, 1П, 1Σ−, 1Δ);Journal of Molecular Structure: THEOCHEM;2008-09