Excited States and Absorption Spectra of UF6: A RASPT2 Theoretical Study with Spin

Excited States and Absorption Spectra of UF6: A RASPT2 Theoretical Study with Spin–Orbit Coupling

Published:2011-08-29 Issue:10 Volume:7 Page:3223-3231
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Wei Fan¹,Wu Guo-Shi¹,Schwarz W. H. Eugen¹,Li Jun¹

Affiliation:

1. Department of Chemistry and Laboratory of Organic Optoelectronics and Molecular Engineering of the Ministry of Education, Tsinghua University, Beijing 100084, China

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct2000233

Reference79 articles.

1. Theoretical studies of the structures and vibrational frequencies of actinide compounds using relativistic effective core potentials with Hartree–Fock and density functional methods: UF6, NpF6, and PuF6

2. A Relativistic Density Functional Study on the Uranium Hexafluoride and Plutonium Hexafluoride Monomer and Dimer Species

3. Theoretical Mechanism Study of UF6 Hydrolysis in the Gas Phase

4. Theoretical Mechanism Study of UF6Hydrolysis in the Gas Phase (II)

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