包括电子关联的$"”sup 205_TIF中$P_ and $ T_ odd效应的计算
Calculation of $P_ and $T_ odd effects in $"" sup 205_TIF including electron correlation
摘要：
本文发展了一种两步关联计算重原子分子的方法和程序，第一步采用广义相对论有效核势和相对论耦合团簇（RCC）方法，第二步采用重核中真四分量旋量的非变单中心恢复.首次将电子关联引入到分子中P，T奇质子电偶极矩与内电磁场相互作用的从头计算中.计算了TlF的基态在实验平衡R_e=2.0844 A和R=2.1 A时的能级结构，考虑了自旋轨道效应和关联效应。计算结果与单簇振幅只有很好的协议（3%和1%）与最近的Dirac-Hartree-Fock（DHF）值的磁参数M;较大的差异之间发生的本和DHF体积参数（X）的值，以及两个DHF计算，进行了解释。GRECP/RCC单激发和双激发的电子关联的列入对P，T奇参数有重大影响，M减少17%，X减少22%。
英文摘要：
A method and codes for two-step correlation calculation of heavy-atom molecules have been developed, employing the generalized relativistic effective core potential and relativistic coupled cluster (RCC) methods at the first step, followed by nonvariational one-center restoration of proper four-component spinors in the heavy cores. Electron correlation is included for the first time in an ab initio calculation of the interaction of the permanent P,T-odd proton electric dipole moment with the internal electromagnetic field in a molecule. The calculation is performed for the ground state of TlF at the experimental equilibrium, R_e=2.0844 A, and at R=2.1 A, with spin-orbit and correlation effects included by RCC. Calculated results with single cluster amplitudes only are in good agreement (3% and 1%) with recent Dirac-Hartree-Fock (DHF) values of the magnetic parameter M; the larger differences occurring between present and DHF volume parameter (X) values, as well as between the two DHF calculations, are explained. Inclusion of electron correlation by GRECP/RCC with single and double excitations has a major effect on the P,T-odd parameters, decreasing M by 17% and X by 22%.
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