Hi there,
can i please have some help with these TWO questions on
computational chem
Hi There Can I Please Have Some Help With These Two Questions On Computational Chem 1 (61.23 KiB) Viewed 14 times
For a potential energy surface with two variables, R₁ and R₂, which of the follow state is a transition state dE d² E d² E = 0, < 0, and <0 dR dR² dR²2 dE d² E = 0, 0, and >0 dR dR² dE < 0, 0, and 0 dR dE = 0, < 0, and > 0 dR = = - d² E dR²2 d² E dR² = d² E dR²2 d² E dR²2 d² E dR²2
Please calculate the angle bending energy of the H-C-C angle at 100° in a ethane molecule using the following force field parameters: -1 k (kcal mol-¹deg-¹) Angle 00 H-Csp³ - H 109.47 0.0070 Csp³-Csp³ - H 109.47 0.0079 Csp³Csp² = Csp² 121.4 0.0121 0.7085 kcal mol-1 2.7707 kcal mol-1 0.3542 kcal mol-1 0.3139 kcal mol-1
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