An ab initio calculation of the anisotropic hyperfine coupling constants in the low-lying vibronic levels of the X ² Π electronic state of CCCH

Abstract

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 Π 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. © 2004 American Institute of Physics.