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Structure and potential energy function for the ground state (X2)of TiN molecule

Xiong Xiao-Ling Wei Hong-Yuan Chen Wen

Structure and potential energy function for the ground state (X2)of TiN molecule

Xiong Xiao-Ling, Wei Hong-Yuan, Chen Wen
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Publishing process
  • Received Date:  14 December 2010
  • Accepted Date:  16 February 2011
  • Published Online:  05 January 2012

Structure and potential energy function for the ground state (X2)of TiN molecule

  • 1. Institute of Nuclear Physics and Chemistry, Chinese Academy of Engineering Physics, Mianyang 621900, China
Fund Project:  Project supported by the Science and Technology Development Foundation of China Academy of Engineering Physics (Grant No. 2010D0301036) and Nuclear Waste and Environmental Safety National Defense Key Laboratory Open Fund, China (Grant No. 09zxsk02).

Abstract: Based on the group theory and the theory of atomic-molecular reaction statics, the reasonable dissociation limit for the ground state (X2) of TiN molecule is derived. Optimization calculation is performed using different groups of density functional method including BP86, B3P86, B3LYP, B3PW91 with different basis sets. The results show that the BP86 method with D95V++ (d, P) basis set for nitrogen atom and 6-311++G** basis set for titanium atom is the best group for calculating the geometric structure, the vibration frequency and the dissociation energy. The potential energy curves and the relevant spectroscopic constants for the ground state of TiN are obtained by least square fitting to the Murrell-Sorbie analytical potential function. All calculation results are in good agreement with the experimental data.

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