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arXiv · 1502.06356

Implementation of Z-vector method in the relativistic coupled cluster framework to calculate first order energy derivatives: Application to SrF molecule

Sudip Sasmal·Himadri Pathak·Malaya K. Nayak·Nayana Vaval·Sourav Pal
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Abstract

The molecular dipole moment and magnetic hyperfine structure constant demand an accurate wavefunction far from the nucleus and in near nuclear region, respectively. We, therefore, employ the so-called Z-vector method in the domain of relativistic coupled cluster theory to calculate the first order property of molecular systems in their open-shell ground state configuration. The implemented method is applied to calculate molecular dipole moment and parallel component of the magnetic hyperfine structure constant of SrF molecule. The results of our calculation are compared with the experimental and other available theoretically calculated values. We are successful in achieving good accordance with the experimental results. The result of our calculation of molecular dipole moment is in the accuracy of ~? 0.5 %, which is clearly an improvement over the previous calculation based on the expectation value method in the four component coupled cluster framework [V. S. Prasannaa et al, Phys. Rev. A 90, 052507 (2014)] and it is the best calculated value till date. Thus, it can be inferred that the Z vector method can provide an accurate wavefunction in both near and far nuclear region, which is evident from our calculated results.

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Sudip Sasmal, Himadri Pathak, Malaya K. Nayak, Nayana Vaval, Sourav Pal. 2015-02-23. Implementation of Z-vector method in the relativistic coupled cluster framework to calculate first order energy derivatives: Application to SrF molecule. https://doi.org/10.1103/physreva.91.030503

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