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- Received date: September 05, ; Accepted date: October 25, ; Published date: Citation: Vishwanathan K, Springborg M () Symmetry of...
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Calculation of numerical force constants fcs and vibrational frequency A re-optimized structure of the force constants FCs could be extracted from the already optimized structure [ 13 ] as the following, the force s expressions were obtained by derivation of the energy expression or from the expression of energy, the forces can be easily calculated by derivation. Green areas cover parts of the molecule where electrostatic potentials are close to zero C—C bonds.
Dong and Springborg study explicitly includes the electronic degrees of freedom. This is due to the conjugation of its electro negativity character of the atom O 22 which is present in the ethanol group.
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