Studies of structure, vibrational frequencies and thermodynamics of UF6

NUCLEAR, HEAVY ION AND ATOMIC PHYSICS

Studies of structure, vibrational frequencies and thermodynamics of UF₆

LU Chun-Hai，

SUN Ying，

CHEN Wen-Kai，

QIU Shao-Yu

Nuclear Science and Techniques

Vol.16, No.3

pp.145-148

Published in print 01 Jun 2005

CLC：O614.62

19200

After molecular structure of UF₆ 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. DMol³ 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.

StructureVibrational frequencyThermodynamic parametersUranium hexafluoride

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