import numpy as np
import matplotlib.pyplot as plt
import scipy
from scipy import constants
2f)
KB= scipy.constants.Boltzmann
T=300
B = 1/(KB*T)
h = scipy.constants.Planck
c = scipy.constants.c
NA = scipy.constants.Avogadro
def zero(v):
return (h*c*v)/2
print('the zero point energies of the products is')
print(NA*(zero(3657)+ zero(1594) + zero(3755) +zero(2495) + zero(1444)+zero(3415)))
print('the zero point energies of the reactants is')
print(NA*(zero(3280)+ zero(1644) + zero(3490) +zero(2723) + zero(1403)+zero(3707)))
print('Thus the energy offset is')
print((NA*(zero(3657)+ zero(1594) + zero(3755) +zero(2495) + zero(1444)+zero(3415))) -(NA*(zero(3280)+ zero(1644) + zero(3490) +zero(2723) + zero(1403)+zero(3707))))
the zero point energies of the products is
978.5453069245415
the zero point energies of the reactants is
971.786405965955
Thus the energy offset is
6.758900958586423
2g)
R=scipy.constants.R
T=np.linspace(100,600, 500)
Kp = (np.e ** (-6.7589/(R * T))) * (0.9895) * (0.8289)
pKp = -1* np.log10(Kp)
plt.plot(T,pKp)
plt.title('pKp with respect to temperature')
plt.ylabel('pKp')
plt.xlabel('Temperature (K)')
plt.show()