2004, Volume 6, Issue 11
Strategic Study of CAE >> 2004, Volume 6, Issue 11
Calculation of H2+ Structural Parameters based on Hydrogen Atomic Protonized Model
College of Chemical and Material Engineering,Yunnan University f Kunming 650021, Yunnan, P.R. China
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Abstract
The hydrogen atomic protonized model was introduced in present paper for calculation of H2+ structural parameters. The dynamic equilibrium between Coulomb attraction and inter-nuclei repulsion force was discussed respectively from macro- and micro- time scale, and it is suggested that the charge barycenter, e/8, formed at the midpoint between two nuclei by distortional electron-clouds of hydrogen atoms, could astrict a naked proton. Three formulas deduced from above model for bond-length, bond-energy and force constant of hydrogen molecule ion were Re=2a0, 
. When atomic-unit used,they are respectively Re= 2au., De=0.109735au. and k=0.109735au.，which are satisfactorily accorded with the experimental values and Bishop's most accurate calculated values (Re= 1.997 735 336au.，De=0.102 375 331au.,k=0.102 896 975au.).
Keywords
hydrogen molecule ion ; bond-length ; bond-energy ; force constant
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References
[ 1 ] 陈景用经典力学计算氢分子的键长键能及力常数[J]中国工程科学, 2003, 5 (6) :39～43 link1
[ 2 ] 潘道皑, 赵成大, 郑载兴等编物质结构[M ]北京:高等教育出版社, 1987.159～176
[ 3 ] KauzmanW QuantumChemistry[M ]NewYork:AcademicPressInc, 1957.376～382, 440～445
[ 4 ] BishopDM .JChemPhys, 1970, 53:1541;1971, 54:2761
[ 5 ] BishopDM , WetmoreRW JMolSpectrosc, 1973, 46:502
[ 6 ] BishopDM , WetmoreRW MolPhys, 1973, 26:145
[ 7 ] BishopDM JMolSpectrosc, 1974, 51:422～427
[ 8 ] 修泽雷唯物辨证法与新元素周期表[J]ScientificAmerican中文版, 1999, 10:59
[ 9 ] 麦松威, 周公度, 李伟基, 等高等无机结构化学[M]北京:北京大学出版社;香港:香港中文大学出版社, 2001:345 link1
[10] KolosW , RoothaanCCJ, SackRCRC RevMolPhys[J]1960, 32:178
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