Spectroscopic determination the water pair potential
Spectroscopic determination the water pair potential
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DOI：
10.1126/science.284.5416.945
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发表时间：
1999-05-07
期刊：
影响因子：
56.9
通讯作者：
Saykally, RJ
中科院分区：
文献类型：
--
作者：
Fellers, RS;Leforestier, C;Saykally, RJ
通过对水二聚体特征态的严格计算，将势形式拟合到微波、太赫兹和中红外（D2O）(2)光谱中，确定了极化水对势。它精确地再现了大多数基态振动-旋转-隧道光谱，并产生了优异的二次病毒系数。计算的二聚体结构和偶极矩与微波光谱和高水平从头计算的结果非常接近。二聚体结合能和受体转换以及给体-受体交换隧道势垒与最近的从头算理论非常一致，环环水三聚体和四聚体结构和结合能也是如此。
A polarizable water pair potential was determined by fitting a potential form to microwave, terahertz, and mid-infrared (D2O)(2) spectra through a rigorous calculation of the water dimer eigenstates. It accurately reproduces most ground state vibration-rotation-tunneling spectra and yields excellent second viral coefficients. The calculated dimer structure and dipole moment are very close to those determined from microwave spectroscopy and high-level ab initio calculations. The dimer binding energy and acceptor switching and donor-acceptor interchange tunneling barriers are in excellent agreement with recent ab initio theory, as are cyclic water trimer and tetramer structures and binding energies.