TY - JOUR
T1 - A correlated ab initio study of linear carbon-chain radicals CnH (n = 2-7)
AU - Woon, David E.
N1 - Funding Information:
This work was supported by Grant NAG 2-16 from NASA. The project was suggested by Dr. Sergio Maluendes. Dr. Kirk Peterson provided data for the 2E+ state of C2H taken from ongoing studies of CH n and C2H n species. Dr. John Sheldon provided reprints and further information about his work with anions. Dr. Carl Gottlieb provided a preprint of their new work on the Call radical.
PY - 1995/9/29
Y1 - 1995/9/29
N2 - Linear carbon-chain radicals CnH for n = 2-7 have been studied with correlation consistent valence and core-valence basis sets and the coupled cluster method RCCSD(T). Equilibrium structures, rotational constants, and dipole moments are reported and compared with available experimental data. The ground state of the even-n series changes from 2Σ+ to 2Π as the chain is extended. For C4H, the 2Σ+ state was found to lie only 72 cm-1 below the 2Π state in the estimated complete basis set limit for valence correlation. The C2H- and C3H- anions have also been characterized.
AB - Linear carbon-chain radicals CnH for n = 2-7 have been studied with correlation consistent valence and core-valence basis sets and the coupled cluster method RCCSD(T). Equilibrium structures, rotational constants, and dipole moments are reported and compared with available experimental data. The ground state of the even-n series changes from 2Σ+ to 2Π as the chain is extended. For C4H, the 2Σ+ state was found to lie only 72 cm-1 below the 2Π state in the estimated complete basis set limit for valence correlation. The C2H- and C3H- anions have also been characterized.
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U2 - 10.1016/0009-2614(95)00906-K
DO - 10.1016/0009-2614(95)00906-K
M3 - Article
C2 - 11539919
AN - SCOPUS:0029654097
VL - 244
SP - 45
EP - 52
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-2
ER -