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Chemistry Forums for Students => Physical Chemistry Forum => Topic started by: SePe on January 15, 2012, 12:03:40 PM

Title: Hindered Rotor Model in Quantum Chemistry
Post by: SePe on January 15, 2012, 12:03:40 PM

Hello everyone,

I'm studying energy engineering and am currently attending a "Molecular Thermodynamics" course.
I'm wondering whether somemone could help me out and tell me what's the difference between a relaxed and an unrelaxed 1D-Hindered-Rotor since I couldn't find anything useful on my own.

Regards,
Sebastian

Title: Re: Hindered Rotor Model in Quantum Chemistry
Post by: juanrga on January 16, 2012, 12:38:44 PM

Quote from: SePe on January 15, 2012, 12:03:40 PM

Hello everyone,

I'm studying energy engineering and am currently attending a "Molecular Thermodynamics" course.
I'm wondering whether somemone could help me out and tell me what's the difference between a relaxed and an unrelaxed 1D-Hindered-Rotor since I couldn't find anything useful on my own.

Regards,
Sebastian

For the relaxed PES all internal coordinates except for the rotational coordinate are optimized at each given value of Phi