遍历u得到相应的系数,u的取值范围0≤u≤L-m
Java程序
public static double[] chcL1( int L ,int m ) throws IOException, ParseException, InterruptedException {
double[] a1= new double[L-m+1];
double f1=0;
for(int u=0 ;u<L-m+1 ;u++){
double d1=Math.pow( -1 ,(L-m-u)/2);
double d2=1+Math.pow( -1 ,(L-m-u));
double d3=FACT(L+m+u);
double d4=Math.pow( 2 , L+1);
double d5=FACT ( (L-m-u)/2 );
double d6=FACT ( (L+m+u)/2 );
f1=(8/FACT(m + 1) ) * d1*d2*d3/(d4*FACT(u)*d5*d6);
System.out.println( f1+" ** **f1 "+d1+" "+(L-m-u)/2+" "+(L-m-u) );
//System.out.println( L+" "+m+" "+u +" "+(L-m-u)/2);
a1[u]=f1;
}
return a1;
}
如计算
chcL1( 0 ,0 );得到8
chcL1( 1 ,0 );得到 0和8
chcL1( 2 ,0 );得到-4,0,12
chcL1( 2 ,1 );得到0,12
SIDI MOHAMED MEKELLECHE, ABDELLATIF BABA-AHMED
Calculation of the One-Electron Two-Center Integrals Over Slater-Type Orbitals by Means of the Ellipsoidal Coordinates Method (1996)