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Acta Chimica Sinica ›› 2005, Vol. 63 ›› Issue (4): 263-268. Previous Articles Next Articles
Original Articles
马海涛1,2, 边文生*,2, 郑世钧1, 孟令鹏*,1
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MA Hai-Tao1, 2, BIAN Wen-Sheng*, 2,ZHENG Shi-Jun1, MENG Ling-Peng*,1
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Two potential energy curves for the ground electronic state X2Π and the first excited electronic state A2Σ+ of OH radical have been calculated using the internally contracted multiconfiguration-reference configuration interaction (IC-MRCI) method including Davidson correction. And they were fitted to analytical potential energy functions using the Murrell-Sorbie potential function to deduce the spectroscopic parameters: equilibrium bond length Re, rotation coupling constant ωe, anharmonic constant ωeχe, equilibrium rotation constant Be and vibration-rotation coupling constant αe. These constants and higher-order anharmonic constant ωeYe were also calculated by POLFIT. Most of the values obtained are in excellent agreement with experimental results. The calculated dissociation energy D0 for OH(X2Π) is 35568.86 cm-1, which is in excellent agreement with the recent experimental value (35565±30) cm-1. The calculated dissociation energy D0 for OH(A2Σ+) is 18953.93 cm-1. The calculated vertically excited energy from the ground state X2Π (v=0) to the first excited state A2Σ+ (ν=0) is 32496.42 cm-1.
Key words: OH radical, IC-MRCI, spectroscopic parameter, dissociation energy
MA Hai-Tao1, 2, BIAN Wen-Sheng*, 2,ZHENG Shi-Jun, MENG Ling-Peng*,1. Highly Accurate Quantum Chemical Study of the OH Radical[J]. Acta Chimica Sinica, 2005, 63(4): 263-268.
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