fcn_propanol_ss.m

function [susceptibility] =...
    fcn_propanol_ss(tiltAngle,twistAngle,hypRatio,bondAngle)
% This function calculates the suseptibilities of the CH3 symmetric
% stretches of Propanol. t is the twist angle and r the hyperpolarizability
% ratio between the acc and ccc components. Literature: Katoka, Cremer, J.
% Am. Chem. Soc. 2006, 128, 5516-5522.

t = tiltAngle;
p = twistAngle;
r = hypRatio;
a = bondAngle;

% Make Terms easier to handle
R = 1 - 1/r;
A = cos(a) - cos(a)^3;
P5 = 5 + 3*cos(2*p);
P1 = 1 + cos(2*p);
T = cos(t) - cos(t).^3;

%% Calculate susceptibilities

Xxxz = (1/2)*R.*((A*P5 - 2*cos(a)).*T - 2*A.*cos(t)) + 2*cos(a)*cos(t);

Xxzx = (1/2)*R.*(A*P5.*T + 2*cos(a)*cos(t).*(cos(a)^2 + cos(t).^2 - 2));

Xzzz = R.*(A*(2*cos(t).^3 - 3*P1.*T) -...
    2*cos(a)*cos(t).^3) + 2*cos(a)*cos(t);

%% Function output

susceptibility = {Xxxz, Xzzz, Xxzx};

end