Electronic transitions of C5H+ and C5H: neon matrix and CASPT2 studies

摘要

Two electronic transitions at 512.3 and 250 nm of linear-C5H+ are detected following mass-selective deposition of m/z = 61 cations into a 6 K neon matrix and assigned to the 1 (1)Pi <- X-1 Sigma(+) and 1 (1)Sigma(+) <- X-1 Sigma(+) systems. Five absorption systems of l-C5H with origin bands at 528,7, 482.6, 429.0, 368.5, and 326.8 nm are observed after neutralization of the cations in the matrix and identified as transitions from the X (2)Pi to 1 (2)Delta, 1 (2)Sigma(-), 1 (2)Sigma(+), 2 (2)Pi, and 3 (2)Pi electronic states. The assignment to specific structures is based on calculated excitation energies, vibrational frequencies in the electronic states, along with simulated Franck-Condon profiles. Published by AIP Publishing.