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Ab initio calculation of the potential energy curves and spectroscopic properties of BP molecule

Wang Wen-Bao Yu Kun Zhang Xiao-Mei Liu Yu-Fang

Ab initio calculation of the potential energy curves and spectroscopic properties of BP molecule

Wang Wen-Bao, Yu Kun, Zhang Xiao-Mei, Liu Yu-Fang
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  • Received Date:  25 November 2013
  • Accepted Date:  01 January 2014
  • Published Online:  05 April 2014

Ab initio calculation of the potential energy curves and spectroscopic properties of BP molecule

  • 1. College of Physics & Electronic Engineering, Henan Normal University, Xinxiang 453007, China;
  • 2. College of Physics & Engineering, Xingyi Normal University for Nationalities, Xingyi 562400, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant No. 11274096), and the University Science and Technology Innovation Team Support Project of Henan Province, China (Grant no. 13IRTSTHN016).

Abstract: A high-precision quantum chemistry ab initio multi-reference configuration interaction method with aug-cc-pVQZ basis sets has been used to calculate the four states of BP molecule. The four -S states are X3, 3-, 5 and 5-, which are correlated to the lowest dissociation limit of B(2Pu)+P(4Su). Analysis of the electronic structures of -S states shows that the -S electronic states are essentially multi-configurational. We take the spin-orbit interaction into account for the first time so far as we know, which makes the four -S states split into fifteen states. 30+ state is confirmed to be the ground state. The SOC effect is essential for the BP molecule, which leads to the avoided crossings for 0+ and 1 states from X3 and 3-. Based on the PECs of -S and states, the accurate spectroscopic constants are obtained by solving the radial Schrdinger equation. The spectroscopic results may be conducive to further research on BP molecule in experiment and theory.

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