10.1021/acs.jpca.5b10143.s001
Juan P. Sánchez
Juan P.
Sánchez
Néstor F. Aguirre
Néstor F.
Aguirre
Sergio Díaz-Tendero
Sergio
Díaz-Tendero
Fernando Martín
Fernando
Martín
Manuel Alcamí
Manuel
Alcamí
Structure, Ionization, and Fragmentation of Neutral
and Positively Charged Hydrogenated Carbon Clusters: C<sub><i>n</i></sub>H<sub><i>m</i></sub><sup><i>q</i>+</sup> (<i>n</i> = 1–5, <i>m</i> = 1–4, <i>q</i> = 0–3)
American Chemical Society
2016
Positively Charged Hydrogenated Carbon Clusters
hydrogenated carbon clusters
CCSD
CnHmq
B 3LYP level
isomers
fragmentation channels
2016-02-04 15:00:59
Journal contribution
https://acs.figshare.com/articles/journal_contribution/Structure_Ionization_and_Fragmentation_of_Neutral_and_Positively_Charged_Hydrogenated_Carbon_Clusters_C_sub_i_n_i_sub_H_sub_i_m_i_sub_sup_i_q_i_sup_i_n_i_1_5_i_m_i_1_4_i_q_i_0_3_/2070334
In
this work we present a systematic theoretical study of neutral
and positively charged hydrogenated carbon clusters (C<sub><i>n</i></sub>H<sub><i>m</i></sub><sup><i>q</i>+</sup> with <i>n</i> =
1–5, <i>m</i> = 1–4, and <i>q</i> = 0–3). A large number of isomers and spin states (1490 in
total) was investigated. For all of them, we optimized the geometry
and computed the vibrational frequencies at the B3LYP/6-311++G(3df,2dp)
level of theory; more accurate values of the electronic energy were
obtained at the CCSD(T)/6-311++G(3df,2dp) level over the geometry
previously obtained. From these simulations we evaluated several properties
such as relative energies between isomers, adiabatic and vertical
ionization potentials, and dissociation energies of several fragmentation
channels. A new analysis technique is proposed to evaluate a large
number of fragmentation channels in a wide energy range.