diff options
Diffstat (limited to '623/CH27/EX5.5.21/U5_C5_21.sce')
| -rwxr-xr-x | 623/CH27/EX5.5.21/U5_C5_21.sce | 18 |
1 files changed, 18 insertions, 0 deletions
diff --git a/623/CH27/EX5.5.21/U5_C5_21.sce b/623/CH27/EX5.5.21/U5_C5_21.sce new file mode 100755 index 000000000..05d4aac6d --- /dev/null +++ b/623/CH27/EX5.5.21/U5_C5_21.sce @@ -0,0 +1,18 @@ +//function for calculating the vibrational energy of O2 molecule
+function[energy]=F(v)
+ energy=(((v+.5)*a)-(((v+.5)^2)*b))*h*c;
+endfunction
+
+//variable initialization
+h=6.62*10^-34; //Plank's constant (joule second)
+c=3*10^8; //Speed of light (m/s)
+a=1580.36*100; //value of ωe (m-1)
+b=12.07*100; //value of ωexe (m-1)
+
+//Calculation of zero point energy
+E0=F(0); //Zero point energy of the molecule (J)
+
+//Calculation of vibrational Raman shift
+shift=(F(1)-F(0))/(h*c); //Expected vibrational Raman shift (m-1)
+
+printf("\nZero point energy = %.3e J\nExpected vibrational Raman shift = %.0f m-1",E0,shift);
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