0181119 - UFCH-W 20010025 RIV US eng J - Journal Article
Pittner, Jiří - Nachtigall, Petr - Čársky, Petr - Hubač, I.
State-Specific Brillouin-Wigner Multireference Coupled Cluster Study of the Singlet-Triplet Separation in the Tetramethyleneethane Diradical.
Journal of Physical Chemistry A. Roč. 105, č. 8 (2001), s. 1354-1356. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR GA203/99/D009; GA MŠMT OC D9.10
Institutional research plan: CEZ:AV0Z4040901
Keywords : multireference coupled cluster * Brillouin-Wigner * tetramethyleneethane
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.630, year: 2001

The potential energy curves for the twisting of tetramethyleneethane in its lowest singlet and triplet states were calculated by the state-specific two-reference Brillouin-Wigner coupled-cluster method with single and double excitations.
Permanent Link: http://hdl.handle.net/11104/0001861