Studies of structure, vibrational frequencies and thermodynamics of UF₆

Studies of structure, vibrational frequencies and thermodynamics of UF 6 1 2 corresp first-author Corresponding author. E-mail: luchhi@tom.com Corresponding author. E-mail: luchhi@tom.com luchhi@tom.com 1 3 2 China Academy of Engineering Physics, Mianyang 621900; China Academy of Engineering Physics, Mianyang 621900; State Key Laboratory of Nuclear Fuel and Material, Chengdu 610061; State Key Laboratory of Nuclear Fuel and Material, Chengdu 610061; Chemistry Department, Fuzhou University, Fuzhou 350002 Chemistry Department, Fuzhou University, Fuzhou 350002 After molecular structure of UF 6 is optimized, molecular vibrational frequencies are calculated by LDA and GGA approaches. Some thermodynamic parameters are calculated based on the principle of statistic mechanics. Various functionals such as PWC, VWN, VWNPB, PW91, BP, PBE, RPBE, BOP with various basis sets such as MIN, DN, DND and DNP are used. The small basis sets, MIN and DN, can arrive at self-consistency. DMol 3 can save more CPU's time and resource than all electron calculations including Hartree-Fock and DFT with Gaussian code, so it should be introduced in some research, especially on compounds of lanthanide and actinide. However, comparing with the results from classical DFT, the new calculation may accompany a rather large error. Structure Vibrational frequency Thermodynamic parameters Uranium hexafluoride References Hay P J , Martin R L J . Chem Phys , 1998 , 109 ( 8 ): 3875 Chem Phys Pepper M , Bursten B E . Chem Rev , 1991 , 91 : 719 Chem Rev Onoe J , Takeuchi K , Mukoyama T et al . J Chem Phys , 1993 , 99 : 6810 J Chem Phys Kaltsoyannis N , Bursten B E . Inorg Chem , 1995 , 99 : 17085 Inorg Chem deJong W A , Niewspoon W C . Int J Quantum Chem , 1996 , 58 : 203 Int J Quantum Chem Malli G I , Styszynski J . J Chem Phys , 1996 , 104 : 1012 J Chem Phys Delley B . J Chem Phys , 2000 , 113 : 7756 J Chem Phys Delley B . J Chem Phys , 1990 , 92 : 508 J Chem Phys Vosko S J , Wilk L , Nusair M . Can J Phys , 1980 , 58 : 1200 - 1211 Can J Phys Perdew J P , Wang Y . Phys Rev , 1992 , B45 : 13244 Phys Rev Becke A D . J Chem Phys , 1988 , 88 : 2547 ; J Chem Phys Perdew J P , Wang Y . Phys Rev , 1992 , B45 : 13244 Phys Rev Perdew J P , Burke K , Ernzerhof M . Phys Rev Lett , 1996 , 77 : 3865 Phys Rev Lett Lee C , Yang W , Parr R G . Phys Rev B , 1988 , 37 : 786 Phys Rev B Tsuneda Takao , Suzumura Toshihisa , Hirao Kimihiko . J Chem Phys , 1999 , 110 ( 33 ): 10664 J Chem Phys Hammer B , Hansen LB , Norskov J K . Phys Rev , 1999 , B 59 : 7413 Phys Rev Boese A D , Handy N C . J Chem Phys , 2001 , 114 : 5497 J Chem Phys Seip H M . Acta Chem Scand , 1965 , 20 : 2698 Acta Chem Scand Weinstock B , Goodman G L . Adv Chem Phys , 1965 , 9 : 169 Adv Chem Phys Guilaumont R , Fanghänel T , Fuger J et al . Update on the chemical thermodynamics of uranium, neptunium, plutonium, americium and technetium . Elsevier , 2003 Update on the chemical thermodynamics of uranium, neptunium, plutonium, americium and technetium O614.62 2004-08-31 2005-06-01 2021-01-19 2005 Nuclear Science and Techniques 03 16