C原子核外6個電子的排布是

軌道的徑向部分是

String rj1 ="(z/a0)**(1.5)*2*sympy.exp(-z*r1/a0? )";

String rj2 ="(z/a0)**(1.5)*2*sympy.exp(-z*r2/a0? )";

String rj3="(z/( 2*a1))**(1.5)*(2-z*r1/a1)*sympy.exp(-z*r1/(2*a1)? )";

String rj4="(z/( 2*a1))**(1.5)*(2-z*r2/a1)*sympy.exp(-z*r2/(2*a1)? )";

String rj5="(z/( 2*a1))**(1.5)*(z*r1/(3**0.5*a1) )*sympy.exp(-z*r1/(2*a1)? )";

String rj6="(z/( 2*a1))**(1.5)*(z*r2/(3**0.5*a1) )*sympy.exp(-z*r2/(2*a1)? )";

能級可以展開為

因為

所以

其中E1=-18

E3=-1.96，E5=-1.96。因此動能和勢能的和為-43.875Hartrees

設兩個P電子的量子數都是（2，1，0）

計算庫侖能用公式

計算的J12=3.75，J13=0.36，J15=0.37，J34=0.23，J35=0.24，J56=0.29。庫侖排斥能的和為8.19Hartrees

計算交換能用公式

計算的K13=0.06840270133467292，

K15=0.000749325366733499，

K35=0.0439453125，

交換能的和為0.452Hartrees

因此C的能級為

-43.875+8.188502153666878-0.4523893568056257=-36.13 Hartrees

計算程序用前面計算硼原子能級得到的方法，只需將子程序eB（）改為

public static void eC() throws IOException, ParseException, InterruptedException {int z=6;int a0=1;int a1=4;int cn5=0;int cn6=0;String fx1="(z/a0)**(1.5)*2*sympy.exp(-z*r/a0 )*(4*pi)**(-0.5)";String fx2="(z/( 2*a1))**(1.5)*(2-z*r/a1)*sympy.exp(-z*r/(2*a1) )*(4*pi)**(-0.5)";String fx3="(z/( 2*a1))**(1.5)*(z*r/(3**0.5*a1) )*sympy.exp(-z*r/(2*a1) )*(3/(4*pi))**(0.5)* cos(θ)";String rj1 ="(z/a0)**(1.5)*2*sympy.exp(-z*r1/a0 )";String rj2 ="(z/a0)**(1.5)*2*sympy.exp(-z*r2/a0 )";String rj3="(z/( 2*a1))**(1.5)*(2-z*r1/a1)*sympy.exp(-z*r1/(2*a1) )";String rj4="(z/( 2*a1))**(1.5)*(2-z*r2/a1)*sympy.exp(-z*r2/(2*a1) )";String rj5="(z/( 2*a1))**(1.5)*(z*r1/(3**0.5*a1) )*sympy.exp(-z*r1/(2*a1) )";String rj6="(z/( 2*a1))**(1.5)*(z*r2/(3**0.5*a1) )*sympy.exp(-z*r2/(2*a1) )";double fh=hin(fx1,fx1)*2+hin(fx2,fx2)*2+hin(fx3,fx3)*2;double fj=ak( rj1 , rj2 ,0,0,0,0)+ak( rj1 , rj4 ,0,0,0,0)*4+ak( rj1 , rj6 ,0,0,1,cn6)*4+ak( rj3 , rj4 ,0,0,0,0)+ak( rj3 , rj6 ,0,0,1,cn6)*4+ak( rj5 , rj6 ,1,cn5,1,cn6);double fk=bk( rj1 ,rj4, rj2, rj3,0,0 ,0,0)*4+ bk( rj1 ,rj6, rj2, rj5,0,0 ,1,cn6)*4+bk( rj3 ,rj6, rj4, rj5,0,0 ,1,cn6)*4; System.out.println( fh+fj-fk +" "+fh+" "+fj+" "+fk +" "+(fh+fj-fk)*27.2 +" "+(fh+fj-fk)/37.68 );//System.out.println( ak( rj5 , rj6 , 1 ,-1 ,1, 1 ) );}

*徐光憲《量子化學》

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