Electronic transitions of C5H(+) and C5H: neon matrix and CASPT2 studies.
J Chem Phys
; 144(24): 244309, 2016 Jun 28.
Article
em En
| MEDLINE
| ID: mdl-27369517
ABSTRACT
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)ΠâX (1)Σ(+) and 1 (1)Σ(+)âX (1)Σ(+) 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)Π to 1 (2)Δ, 1 (2)Σ (-), 1 (2)Σ(+), 2 (2)Π, and 3 (2)Π 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.
Texto completo:
1
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2016
Tipo de documento:
Article
País de afiliação:
Suíça