(c) The potential for the HOH bond angle in a water molecule can be represented by...

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(c) The potential for the HOH bond angle in a water molecule can be represented by the following expression: V( нон) O H H = Кнон 2 (Онон - 00)2 where KHOH = 0.1103 kJ mol-¹degree ². A starting structure of the water molecule, with C2v symmetry, has an angle Онон = 110.0°, and the first derivative of the potential with respect to this angle has the value of 0.6045 kJ mol-¹degree-¹. (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 Å, 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? (c) The potential for the HOH bond angle in a water molecule can be represented by the following expression: V( нон) O H H = Кнон 2 (Онон - 00)2 where KHOH = 0.1103 kJ mol-¹degree ². A starting structure of the water molecule, with C2v symmetry, has an angle Онон = 110.0°, and the first derivative of the potential with respect to this angle has the value of 0.6045 kJ mol-¹degree-¹. (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 Å, 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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c i ii 2 V O NOH KHOH OHOH Odje Do 2x V ONOH Not O Hot ... View the full answer