GRECP/RCC计算HgH分子及其阳离子的光谱常数
GRECP/RCC calculation of the spectroscopic constants for the HgH molecule and its cation
摘要：
用广义相对论有效实势（GRECP）计算了HgH分子基态、低激发态和HgH+阳离子基态的光谱常数，并采用Fock空间相对论耦合团簇（RCC）方法进行了关联.基组叠加误差（BSSE）的估计和讨论。它表明，连接的三重激发的13个最外层的电子是必要的，以获得准确的结果氢化汞。由包含这些项的势能曲线导出的光谱常数与实验符合得很好，Re的误差为几mbohr，激发能和振动频率的误差为几十个波数，其它性质的误差与实验成正比。与以前的计算结果进行了比较。
英文摘要：
Generalized relativistic effective core potential (GRECP) calculations of spectroscopic constants of the HgH molecule ground and low excited states and the HgH+ cation ground state are carried out, with correlation included by the Fock-space relativistic coupled cluster (RCC) method. Basis set superposition errors (BSSE) are estimated and discussed. It is demonstrated that connected triple excitations of the 13 outermost electrons are necessary to obtain accurate results for mercury hydride. Spectroscopic constants derived from potential curves which include these terms are in very good agreement with experiment, with errors of a few mbohr in Re, tens of wavenumbers in excitation energies and vibrational frequencies, and proportionately for other properties. Comparison with previous calculations is also presented.
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