Floppy molecules

Conventional calculated ground state vibrational wave-function

The conventional calculated ground state vibrational wave-function
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We are developing methods to study the vibrations of floppy molecules with strongly an-harmonic potentials.

The figure on the right shows the conventional calculated ground state vibrational wave-function in the breathing-bending-mode of a model tri-atomic with a symmetric double well potential, but for which only partial tunneling can be obtained.

New method allows wave-function to exhibit proper tunnelling

The new method allows the wave-function to exhibit proper tunnelling

 

The above figure demonstrates use of the new method to determine the molecular geometry self-consistently which allows the wave-function to exhibit proper tunneling.

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