J an 2 00 1 GRECP / RCC - SD calculation of the spectroscopic constants for the HgH molecule and its ions
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چکیده
Generalized Relativistic Effective Core Potential (GRECP) calculation of spectroscopic constants for the HgH molecule and its ions is carried out with the help of Fock-space Relativistic Coupled Cluster method with Single and Double cluster amplitudes (RCC-SD). The calculated spectroscopic constants are compared with experimental data and results of calculations of other groups. Errors of the performed GRECP/RCC-SD calculations are analyzed. The Basis Set Superposition Errors (BSSE) are estimated and discussed.
منابع مشابه
1 GRECP / RCC calculation of the spectroscopic constants for the HgH molecule and its ion
The Generalized Relativistic Effective Core Potential (GRECP) calculation of spectroscopic constants for the HgH molecule and its ion is carried out with the help of the Fock-space Relativistic Coupled Cluster (RCC) method. The Basis Set Superposition Errors (BSSE) are estimated and discussed. It is demonstrated that the triple cluster amplitudes at least for 13 external electrons should be tak...
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تاریخ انتشار 2001