Abstract
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.
Original language | English (US) |
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Pages (from-to) | 45-52 |
Number of pages | 8 |
Journal | Chemical Physics Letters |
Volume | 244 |
Issue number | 1-2 |
DOIs | |
State | Published - Sep 29 1995 |
Externally published | Yes |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry