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Citation: XIE An-dong, SHI De-heng, ZHU Zun-lue, ZHU Zheng-he. Analytical Potential Energy Functions for the Electronic States X ¹Σ⁺, A ¹Π and B ¹Σ⁺ of BH Molecule[J]. Acta Physico-Chimica Sinica, ;2005, 21(06): 658-662. doi: 10.3866/PKU.WHXB20050616 shu

Analytical Potential Energy Functions for the Electronic States X ¹Σ⁺, A ¹Π and B ¹Σ⁺ of BH Molecule

1.
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065; Department of Physics, College of Jinggangshan, Ji′an 343009; Department of Foundation, The First Aeronautical College of Air Force, Xinyang 464000

Received Date: 4 November 2004
Available Online: 15 June 2005

The energies, equilibrium geometries and harmonic frequencies of three electronic states (the ground state X ¹Σ⁺, the first degenerate state A ¹Π and the second state B ¹Σ⁺）of BH molecule have been calculated using the GSUM (group sum of operators) method of SAC/ SAC-CI with the basis sets D95++, 6-311++g and cc-PVTZ. Comparing among the above mentioned three basis sets, the conclusion is gained that the basis set cc-PVTZ is the most suitable for the energy calculation of BH molecule. The whole potential curves for these three electronic states are further scanned using SAC/cc-PVTZ method for the ground state and SAC-CI/cc-PVTZ methods for the excited states, then having a least square fitting to Murrell-Sorbie function, and last the spectroscopy constants (Be, αe, ωe, andωeχe) are calculated, which are in better agreement with the experimental data. It is believed that Murrell-Sorbie function form and SAC/ SAC-CI method are suitable not only for the ground state, but for the low-lying excited states as well.
- Atomic and molecular physics;Molecular structure and potential function;BH;Excited state;Murrell-Sorbie function
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Analytical Potential Energy Functions for the Electronic States X 1Σ+, A 1Π and B 1Σ+ of BH Molecule

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通讯作者: 陈斌, bchen63@163.com

Analytical Potential Energy Functions for the Electronic States X ¹Σ⁺, A ¹Π and B ¹Σ⁺ of BH Molecule