Theoretical study of O2-H2O: potential energy surface, molecular vibrations, and equilibrium constant at atmospheric temperatures.
Theoretical study of O2-H2O: potential energy surface, molecular vibrations, and equilibrium constant at atmospheric temperatures.
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DOI：
10.1021/jp0482518
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发表时间：
2005-02
期刊：
影响因子：
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通讯作者：
A. Sabu;Satomi Kondo;R. Saito;Y. Kasai;K. Hashimoto
中科院分区：
文献类型：
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作者：
A. Sabu;Satomi Kondo;R. Saito;Y. Kasai;K. Hashimoto
用Aug-cc-pVTZ基组在从头算MP2和MRSDCI水平上研究了O(2)-H(2)O的分子间势能面。通过用一维到三维有限元方法数值求解具有从头算势函数的核运动薛定谔方程，计算了振动能级。在计算配分函数的基础上，研究了络合物的平衡常数K(P)。在200-300K的大气温度下，K(P)值比以前用谐振子近似估算的K(P)值小1-2个数量级。
The intermolecular potential energy surface of O(2)-H(2)O was investigated at ab initio MP2 and MRSDCI levels using the aug-cc-pVTZ basis set. The vibrational levels were evaluated by numerically solving the Schrödinger equations for the nuclear motions with the ab initio potential functions using one- to three-dimensional finite-element methods. On the basis of the calculated partition functions, the equilibrium constant of the complex, K(p), was studied. The K(p) values at atmospheric temperatures of 200-300 K were found to be 1-2 orders of magnitude less than previous estimates from the harmonic oscillator approximation.