2003, Volume 5, Issue 6
Strategic Study of CAE >> 2003, Volume 5, Issue 6
Calculation of Bond-length, Bond-energy and Force Constant of Hydrogen Molecule by Classical Mechanics
College of Chemical and Material Engineering, Yunnan University, Kunming 650091, China
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Abstract
The 1s electron cloud in hydrogen atom has the largest probability density distribution around a spherical shell with Bohr radius a0. The author thinks the probability density distribution and electron cloud belong in fact, to statistic regularity, and imply a macro-time scale is used, therefore in hydrogen molecule the product of energy and time is far larger than Planck Constant. Based on the overlap of electron cloud, the ground state hydrogen molecule structural parameters are calculated with the classical mechanics, and the hydrogen molecule bond-length Re, bonding-energy De and force constant k are represented Re = 〓a0,De = ze/4〓a0,k = ze/2〓 , respectively. When atomic-unit is used, z, e and a0 are all 1, and there is Re = 1.414 a. u. , De = 0.177 a. u. , k =0.354 a. u. . Compared with experimental values, the respective errors are less than 1 % , 2% and 4% . In this calculation, hydrogen molecule chemical bonding model is concise and has clear physical meaning, and no any artificial parameters are introduced.
Keywords
hydrogen molecule ; bond-length ; bond-energy ; force constant
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References
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