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Derivation of force constants based on the electric field gradient
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, China
China Academy of Engineering Physics, Mainyang, China
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, China
China Academy of Engineering Physics, Mainyang, China
- 1 Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, China
- 2 China Academy of Engineering Physics, Mainyang, China
- 3 Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, China
- 4 China Academy of Engineering Physics, Mainyang, China
Natural Science·Volume 05 (2013)·Pages 1284–1288·Published 18 December 2013·DOI10.4236/ns.2013.512156
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Abstract
The present work devotes to studying the electric properties: electric quadrupole moment and electric field gradient (EFG) of molecules PdH and (PdH) -2 based on the full relativistic theory. It is the first time to explore that the force constants are essentially caused by electric field gradients, and indirectly with spectroscopic data. If EFG is positive, zero or negative, then the will be positive, zero or negative. Therefore, second order force constants are adjustable to changing the intensity of EFG.
KeywordsFull Relativistic Quantum Mechanical TheoryElectric Quadrupole MomentElectric Field
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