A fixed-node Diffusion Monte Carlo study of the 1,2,3-tridehydrobenzene triradical

Journal Article · Sat Jun 14 00:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4880275· OSTI ID:22420093

Koziol, Lucas

The electronic structure of 1,2,3-tridehydrobenzene was investigated using quantum Monte Carlo methods. The radical contains two low-lying electronic states that are nearly degenerate adiabatically (within 2 kcal/mol separation), according to previous coupled cluster calculations. We performed Diffusion Monte Carlo (DMC) calculations starting from Multi-Reference Configuration Interaction (MRCI) trial wavefunctions, with a complete active space (CAS) containing 9 electrons in 9 orbitals, CAS(9,9). Our converged DMC results are in close agreement with the best coupled-cluster results, and further strengthen the assignment of a {sup 2}A{sub 1} ground state.

• OSTI ID: 22420093
• Journal Information: Journal of Chemical Physics, Vol. 140, Issue 22; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
DIFFUSION
ELECTRONIC STRUCTURE
ELECTRONS
GROUND STATES
MONTE CARLO METHOD
RADICALS