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CALCULATION OF H2O GROUND STATE BY THE ELECTRON CLOUD DISPLACEMENT MODEL
Pan Zhongcheng, Liu Jingjiang, Wang Jian
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS
1990, 7 (4):
431-433.
Based on the electron cloud displacement model (the atomic orbits of H and O were displaced), the total energy of H2O molecule is calculated by an initial method with STO-3G. The improved result is obtained.
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