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Structures, spectroscopic and thermodynamic properties of U₂On (n = 0 ∼ 2, 4) molecules: a density functional theory study.

Abstract：

:The equilibrium structures, spectroscopic and thermodynamic parameters [entropy (S), internal energy (E), heat capacity (C p)] of U₂, U₂O, U₂O₂ and U₂O₄ uranium oxide molecules were investigated systematically using density functional theory (DFT). Our computations indicated that the ground electronic state of U₂ is the septet state and the equilibrium bond length is 2.194 Å; the ground electronic state of U₂O and U₂O₂ were found to be X³Φ and X³Σ(g) with stable C(∞v) and D(∞h) linear structures, respectively. The bridge-bonded structure with D(2h) symmetry and X³B₁(g) state is the most stable configuration for the U₂O₄ molecule. Mulliken population analyses show that U atoms always lose electrons to become the donor and O atoms always obtain electrons as the acceptor. Molecular orbital analyses demonstrated that the frontier orbitals of the title molecules were contributed mostly by 5f atomic orbitals of U atoms. Vibrational frequencies analyses indicate that the maximum absorption peaks stem from the stretching mode of U-O bonds in U₂O, U₂O₂ and U₂O₄. In addition, thermodynamic data of U₂O(n) (n = 0 ∼ 4) molecules at elevated temperatures of 293.0 K to 393.0 K was predicted.

journal_name

J Mol Model

journal_title

Journal of molecular modeling

authors

Li P,Niu WX,Gao T,Wang F,Jia TT,Meng DQ,Li G

doi

10.1007/s00894-013-2037-z

subject

Has Abstract

pub_date

2013-12-01 00:00:00

pages

5569-77

issue

12

eissn

1610-2940

issn

0948-5023

journal_volume

19

pub_type

杂志文章

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