An ab initio calculation of the anisotropic hyperfine coupling constants in the low-lying vibronic levels of the X 2Pi electronic state of CCCH.
The results of ab initio calculations of the vibronically averaged components of the anisotropic magnetic hyperfine tensor in the low-lying vibronic species of the X (2)Pi electronic state of CCCH and CCCD are reported. The electronically averaged hyperfine coupling constants for hydrogen and (13)C in (12)C (12)C (12)CH, (13)C (12)C (12)CH, (12)C (13)C (12)CH, (12)C (12)C (13)CH, and (12)C (12)C (12)CD are obtained as functions of two bending vibrational modes by the density functional theory method. The vibronic wave functions are calculated with help of a variational approach which takes into account the Renner-Teller effect and spin-orbit coupling. The results of the present study help to reliably interpret the experimental data previously published and predict the yet unobserved hyperfine structure in excited vibronic states of CCCH and CCCD.
Mladenović
Milena
M
Institut für Organische Chemie, Universität Würzburg, Am Hubland, D-97074 Würzburg, Federal Republic of Germany. milena@chemie.uni-wuerzburg.de
Perić
Miljenko
M
Engels
Bernd
B