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Theoretical study of the reactions of lanthanide ions (Ce + , Pr + ) with CO 2 in the gas phase
Author(s) -
Wang YongCheng,
Liu HuiWen,
Geng ZhiYuan,
Lv LingLing,
Si YuBing,
Wang QingYun,
Wang Qiang,
Cui DanDan
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22479
Subject(s) - lanthanide , chemistry , ion , atomic physics , gas phase , spin (aerodynamics) , physics , computational chemistry , thermodynamics , organic chemistry
The mechanisms of the reaction of lanthanide ions (Ce + and Pr + ) with the carbon dioxide were investigated at the B3LYP level of theory. The crossing points (CPs) between the different potential energy surfaces (PESs) have been located by means of the intrinsic reaction coordinate approach used by Yoshizawa et al., and corresponding minimum energy crossing points (MECPs) that we obtained by the mathematical algorithm proposed by Harvey et al. has also been used. In addition, possible spin inversion processes are discussed by means of spin‐orbit coupling (SOC) calculations. The value of 61.68 cm −1 (for MECP 1 ) and 69.17 cm −1 (for MECP 2 ) for the SOC constants indicates that the spin crossing process in Ln + + CO 2 ( 1 ∑ + g ) reaction can be occurred efficiently because of the large SOC involved. And the O‐atom affinities (OA) testified that the argumentation is thermodynamically allowed. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011