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(c) The potential for the HOH bond angle in a water molecule can be represented by the following expression: V( ) O H H
(c) The potential for the HOH bond angle in a water molecule can be represented by the following expression: V( ) O H H = 2 ( - 00)2 where KHOH = 0.1103 kJ mol-degree . A starting structure of the water molecule, with C2v symmetry, has an angle = 110.0, and the first derivative of the potential with respect to this angle has the value of 0.6045 kJ mol-degree-. (i) If the bond angle of this structure is optimized using a step of the Newton- Raphson geometry optimization method, what is the resulting angle? (ii) Show that the following cartesian coordinates, in , correspond to the bond angle of the optimized structure: X y 0.0000 0.0000 0.0000 0.0000 0.0000 0.9264 Z 0.9570 0.0000 1.1969 (iii) If the bond angle potential was anharmonic, how could the angle corresponding to the minimum of the potential be found?
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