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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 shu

Stabilities and Vertical Excited States of Li₃Al and Li₂B₂

1.
Chemistry Department, Sichuan University, Chengdu 610064

Received Date: 27 January 1994
Available Online: 15 June 1994

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.
- Heteroatomic clusters,
- Vertical excited states,
- Oscillator strengths
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Stabilities and Vertical Excited States of Li3Al and Li2B2

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通讯作者: 陈斌, bchen63@163.com

Stabilities and Vertical Excited States of Li₃Al and Li₂B₂