いくつかの原子の任意の有効核電荷をスレーターの規則に則って計算するプログラム。

slater.py

densi = int(input("\n原子番号:"))
power = input("有効核電荷を求めたい電子の軌道：")

orbit_num = [2,2,6,2,6,2,10,6]
orbit_name = ["1s","2s","2p","3s","3p","4s","3d","4p"]
gensi = ["水素","ヘリウム","リチウム","ベリリウム","ホウ素","炭素","窒素","酸素","フッ素","ネオン","ナトリウム","マグネシウム","アルミニウム","ケイ素","リン","硫黄",
"塩素","アルゴン","カリウム","カルシウム","スカンジウム","チタン","バナジウム","クロム","マンガン","鉄","コバルト","ニッケル","銅","亜鉛","ガリウム","ゲルマニウム",
"ヒ素","セレン","臭素","クリプトン"]
print("\n元素名: {}".format(gensi[densi-1]))



def densi_haichi(num):
    orbit,result,tmp=[],[],num
    for i in range(len(orbit_num)):
        tmp = tmp - orbit_num[i]
        orbit.append(orbit_num[i])
        if tmp <= 0:
            orbit[len(orbit)-1] = orbit_num[i] + tmp
            break
    for i in range(len(orbit)):
        result.append([orbit_name[i],orbit[i]])
    if len(result)>=7:
        tmp = result[5]
        result[5] = result[6]
        result[6] = tmp
    print("電子配置: {}".format(result))
    return result

def make_group():
    tmp = densi_haichi(densi)
    slater_group,result=[],[]
    slater_group_name = [["1s"],["2s","2p"],["3s","3p"],["3d"],["4s","4p"]]
    i = 0
    while i < len(tmp)-1:
        if tmp[i][0][0] == tmp[i+1][0][0] and tmp[i][0][1] == "s" and tmp[i+1][0][1] =="p":
            sp = tmp[i][1] + tmp[i+1][1]
            slater_group.append(sp)
            i = i+1
        else:
            slater_group.append(tmp[i][1])
        i = i+1
    if i<len(tmp):
        slater_group.append(tmp[i][1])
    if len(slater_group) == 4:
        slater_group_name[3] = slater_group_name[4]

    for i in range(len(slater_group)):
        result.append([slater_group_name[i],slater_group[i]])
    return result

def calc():
    slater = make_group()
    for i in range(len(slater)):
        for j in range(len(slater[i][0])):
            if power == slater[i][0][j]:
                 slater[i][1] = slater[i][1] - 1
                 tmp = slater[0:i+1]
    if tmp[len(tmp)-1][0][0] == "1s":
        S = tmp[len(tmp)-1][1]*0.30

    elif len(tmp[len(tmp)-1][0]) == 1 and tmp[len(tmp)-1][0][0] != "1s":
        x = 0
        for i in range(len(tmp)-1):
            x = x + tmp[i][1]
        S = tmp[len(tmp)-1][1]*0.35 + x
    elif len(tmp[len(tmp)-1][0])== 2:
        x1,x2=0,0
        x1_num = 1
        x1 = tmp[len(tmp)-2][1]*0.85
        if tmp[len(tmp)-2][0][0][0] == tmp[len(tmp)-3][0][0][0]:
            x1 = x1 + tmp[len(tmp)-3][1]*0.85
            x1_num = x1_num + 1

        for i in range(len(tmp)-1-x1_num):
            x2 = x2 + tmp[i][1]
        S = tmp[len(tmp)-1][1]*0.35 + x1 + x2

    Z = densi - S
    print("有効核電荷: {}".format(round(Z,3)))

calc()