引用本文:
张华北, 田安民, 鄢国森. Li3Al和Li2B2的稳定性和垂直激发态光谱[J]. 物理化学学报,
1994, 10(06): 481-483.
doi:
10.3866/PKU.WHXB19940601
Citation: Zhang Hua-Bei, Tian An-Min, Yan Guo-Sen. Stabilities and Vertical Excited States of Li3Al and Li2B2[J]. Acta Physico-Chimica Sinica, 1994, 10(06): 481-483. doi: 10.3866/PKU.WHXB19940601
Citation: Zhang Hua-Bei, Tian An-Min, Yan Guo-Sen. Stabilities and Vertical Excited States of Li3Al and Li2B2[J]. Acta Physico-Chimica Sinica, 1994, 10(06): 481-483. doi: 10.3866/PKU.WHXB19940601
English
Stabilities and Vertical Excited States of Li3Al and Li2B2
Abstract:
The equilirium geometries of heteroatomic cluster Li_3Al have been optimized with the energy gradient method using the double-zeta plus polarization (DZP) basis set.The vertical excited energies and the oscillator strengths have obtained from ab initio configuration interaction method. Transitions to 1~1B_1, 2~1B_1, 5~1A_1 of AlLi_3(C_(2v)) and 1~1B_2, 2~1A_1, 3~1B_2, 3~1A_1 of AlLi_3(D_(3h)→C_(2v)) and 3~1B_2, 1~1B_2, 4~1A_1 of B_2Li_2(C_(2v)) and 1~1B_(2u), 2~1B_(1u), 3~1B_(3u) of Li_2B_2(D_(2h)) have considerable values of oscillator.
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Key words:
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Heteroatomic clusters
- / Vertical excited states
- / Oscillator strengths
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