简 历：
1990年至2000年获山东大学化学学士、硕士、博士。2000年至2003年在美国Brookhaven National Laboratory 和Argonne National Laboratory做博士后研究（Postdoctoral Research Associate）。2004年至今武汉大学化学与分子科学学院任教。已在理论和计算化学领域发表学术论文30多篇。
研究方向简介（Research Projects）
This laboratory is interested in both quantum mechanics and molecular mechanics. The major interest is to discover new chemistry in the filed of atmosphere, combustion, solution, materials, and biomolecules. Molecule geometries(bond structures, crystal phase, solvation structures), electronic properties (tensors, diople, polarization, hyperpolarization, charges, orbitals), spectral properties (UV, infrared, raman, NMR, CD, band structure, DOS), and reactions (mechanism, kinetics, dynamics) can be predicted theoretically with a high accuracy.
Theoretically, the efficient semi-empirical quantum chemistry methods have been developed to estimate the thermo-chemical data for gas, liquid, and solid. The specific property parameterized density functional theory has been developed for the simulation of chemical reaction and for the prediction of the chemical properties such as NMR chemical shifts.
The software we developed includes:
HEDM: a fast calculator for the high energetic density materials
DiDyn: a quasi-classical trajectory simulation software using on-the-fly ab initio methods for MD
WinDFTB: a semi-empirical tight-binding program running on windows platform.
RRKM-TST: a program to calculate the T, P-dependent kinetics for complex reactions，
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只需用Freq方法算出反应物和产物的自由能（即吉布斯函数值）值，就可求出反应常熟k(T)=EXP(-△G/RT)。
http://www.chem.whu.edu.cn/szdw_show.aspx?id=1433
王 宝 山 Wang Baoshan
出生年月：1972年8月
职称职务：教授、博士生导师
研究方向：物理化学，理论化学，分子模拟
Email: baoshan@whu.edu.cn
Tel： 027-68756347 Fax：027-68754067
简 历：
1990年至2000年获山东大学化学学士、硕士、博士。2000年至2003年在美国Brookhaven National Laboratory 和Argonne National Laboratory做博士后研究（Postdoctoral Research Associate）。2004年至今武汉大学化学与分子科学学院任教。已在理论和计算化学领域发表学术论文30多篇。
研究方向简介（Research Projects）
This laboratory is interested in both quantum mechanics and molecular mechanics. The major interest is to discover new chemistry in the filed of atmosphere, combustion, solution, materials, and biomolecules. Molecule geometries(bond structures, crystal phase, solvation structures), electronic properties (tensors, diople, polarization, hyperpolarization, charges, orbitals), spectral properties (UV, infrared, raman, NMR, CD, band structure, DOS), and reactions (mechanism, kinetics, dynamics) can be predicted theoretically with a high accuracy.
Theoretically, the efficient semi-empirical quantum chemistry methods have been developed to estimate the thermo-chemical data for gas, liquid, and solid. The specific property parameterized density functional theory has been developed for the simulation of chemical reaction and for the prediction of the chemical properties such as NMR chemical shifts.
The software we developed includes:
HEDM: a fast calculator for the high energetic density materials
DiDyn: a quasi-classical trajectory simulation software using on-the-fly ab initio methods for MD
WinDFTB: a semi-empirical tight-binding program running on windows platform.
RRKM-TST: a program to calculate the T, P-dependent kinetics for complex reactions，
平衡常数应该只是一个热力学问题，与动力学无关吧！
只要算出反应标准摩尔Gibbs 自由能变化值，就可根据化学平衡的等温式计算出标准平衡常数。具体看看物理化学的热力学部分。
平衡常数的确是个热力学的问题,但是你说的好像不是GAUSSIAN计算的内容,按照你说的,查一下热力学数据就有了!
而一个反应的机理是很复杂的,每一个可能的机理都可能影响反应的速率常数,计算的目的就是搞清楚每一步是怎么变化的,对总反应的影响又是如何的!看看RRKM-TST.