Loading...
Auxiliary-field quantum Monte Carlo calculations of the molybdenum dimer
Purwanto, Wirawan Zhang, Shiwei Krakauer, Henry Purwanto, Wirawan
Purwanto, Wirawan
Zhang, Shiwei
Krakauer, Henry
Purwanto, Wirawan
Abstract
Chemical accuracy is difficult to achieve for systems with transition metal atoms. Third row transition metal atoms are particularly challenging due to strong electron-electron correlation in localized d-orbitals. The Cr-2 molecule is an outstanding example, which we previously treated with highly accurate auxiliary-field quantum Monte Carlo (AFQMC) calculations [W. Purwanto et al., J. Chem. Phys. 142, 064302 (2015)]. Somewhat surprisingly, computational description of the isoelectronic Mo-2 dimer has also, to date, been scattered and less than satisfactory. We present high-level theoretical benchmarks of the Mo-2 singlet ground state (X-1 Sigma(+)(g)) and first triplet excited state (a(3)Sigma(+)(u)), using the phaseless AFQMC calculations. Extrapolation to the complete basis set limit is performed. Excellent agreement with experimental spectroscopic constants is obtained. We also present a comparison of the correlation effects in Cr-2 and Mo-2. Published by AIP Publishing.
Description
Date
2016-01-01
Journal Title
Journal ISSN
Volume Title
Publisher
Collections
Download Dataset
Files
Loading...
auxiliary.pdf
Adobe PDF, 962.19 KB
Rights Holder
Usage License
Embargo
Research Projects
Organizational Units
Journal Issue
Keywords
Citation
Advisor
Department
Physics
DOI
https://doi.org/10.1063/1.4954245