Accessibility navigation


Ab initio prediction of the infrared-absorption spectrum of the C2Cl radical

Tarroni, R. and Carter, S. (2005) Ab initio prediction of the infrared-absorption spectrum of the C2Cl radical. Journal of Chemical Physics, 123 (1). 014320. ISSN 0021-9606

Full text not archived in this repository.

It is advisable to refer to the publisher's version if you intend to cite from this work. See Guidance on citing.

To link to this item DOI: 10.1063/1.1950547

Abstract/Summary

The three lowest (1(2)A('), 2(2)A('), and 1(2)A(')) potential-energy surfaces of the C2Cl radical, correlating at linear geometries with (2)Sigma(+) and (2)Pi states, have been studied ab initio using a large basis set and multireference configuration-interaction techniques. The electronic ground state is confirmed to be bent with a very low barrier to linearity, due to the strong nonadiabatic electronic interactions taking place in this system. The rovibronic energy levels of the (CCCl)-C-12-C-12-Cl-35 isotopomer and the absolute absorption intensities at a temperature of 5 K have been calculated, to an upper limit of 2000 cm(-1), using diabatic potential-energy and dipole moment surfaces and a recently developed variational method. The resulting vibronic states arise from a strong mixture of all the three electronic components and their assignments are intrinsically ambiguous. (c) 2005 American Institute of Physics.

Item Type:Article
Refereed:Yes
Divisions:Faculty of Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:11657
Uncontrolled Keywords:CONFIGURATION-INTERACTION CALCULATIONS, ROVIBRONIC ENERGY-LEVELS, TRIATOMIC-MOLECULES, VARIATIONAL METHOD, THEORETICAL CALCULATION, CARBON CLUSTERS, DIABATIC STATES, NEON, C2H, SPECTROSCOPY

University Staff: Request a correction | Centaur Editors: Update this record

Page navigation