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STUDIES ON THE SHORT-RANGE INTERACTION POTENTIAL BETWEEN H2 MOLECULES
Tang Haixing, Zhou Maotang, Xin Bing, Zhu Yongxiang
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS    1993, 10 (1): 117-119.  
Abstract208)      PDF (205KB)(967)      
The programmed quantum mechanical CI method in Gaussian 82 program, which is publicly recognized, is used in this paper. An ab initio calculation is made, on the basis of using a relatively large basis set 6-31G**, on the four kinds of configuration formed by the two H2 molecules. In so doing, the existence of the abnormal structure within the short-range area of the interaction potential curve is confirmed. In this paper, the rules of H2 molecule bond length changing with the distance between center of mass of two molecules and the corresponding charge redistribution are also reported.
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