Relativistic equation-of-motion coupled-cluster method for the ionization problem: application to molecules
Title | Relativistic equation-of-motion coupled-cluster method for the ionization problem: application to molecules |
Publication Type | Journal Article |
Year of Publication | 2014 |
Authors | Pathak, H, Sasmal, S, Nayak, MK, Vaval, N, Pal, S |
Journal | Physical Review A |
Volume | 90 |
Issue | 6 |
Pagination | Article No. 062501 |
Date Published | DEC |
ISSN | 1050-2947 |
Abstract | We report the implementation of the four-component spinor relativistic equation-of-motion (EOM) coupled-cluster method within the single- and double-excitation approximation to calculate the ionization potential of molecules. We have applied this method to calculate vertical ionization potentials of the molecules XH (X = F, Cl, Br, I) along with Cl-2 and Br-2 in their closed-shell configuration. We have also presented intermediate results using the second-order many-body perturbation-theory level in the EOM framework to understand the role of electron correlation. All the calculated values are compared with the available experimental results. Our results are found to be in good agreement with sophisticated experiments, and relative deviation of less than 1% is achieved for all the considered systems. |
DOI | 10.1103/PhysRevA.90.062501 |
Type of Journal (Indian or Foreign) | Foreign |
Impact Factor (IF) | 3.33 |