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Relativistic KRCI calculations of symmetry violating interaction constants for YbX (X: Cu, Ag and Au) molecules
Ankush Thakur, Renu Bala, H. S. Nataraj
The present work reports the parity ()-odd and time-reversal ()-odd interaction constants for the ground electronic state, X, of YbX, X: C…
Study of ground state electronic structure of XH (X : Cd, Hg and Yb) molecular ions via coupled-cluster approach
Ankush Thakur, Renu Bala, H. S. Nataraj
The present work reports the spectroscopic parameters and molecular properties for the ground electronic state, , of CdH, HgH, and YbH molecular ions. We ha…
Ab initio calculations of diatomic constants and ro-vibrational parameters for the ground state of singly charged aluminium monohalides
Ankush Thakur, Renu Bala, H. S. Nataraj
We report electronic, vibrational, and rotational spectroscopic parameters for the ground state, X, of singly charged aluminium monohalides, employing single-reference co…
Relativistic VQE calculations of molecular electric dipole moments on trapped ion quantum hardware
Palak Chawla, Shweta, K. R. Swain +9
The quantum-classical hybrid variational quantum eigensolver (VQE) algorithm is among the most actively studied topics in atomic and molecular calculations on quantum computers, ye…
Relativistic coupled-cluster calculations for the molecular properties of AlX (X: F, Cl, Br, I, At and Ts) ions
Ankush Thakur, Renu Bala, H. S. Nataraj +1
In this article, the molecular permanent electric dipole moments and components of static dipole polarizabilities for the electronic ground state of singly charged aluminum monohal…