势能面扫描.doc

乙烷及乙烷取代物绕C-C键旋转势能面扫描
方法步骤：（内坐标法scan）：
1.同上用gaussianview做输入文件：分别构建乙烷，乙醇，乙二醇分子，保存为11.gjf 12.gjf 13.gjfG03输入文件格式。
2.修改gaussianview生成的内坐标：分别用gaussianview打开11.gjf 12.gjf 13.gjf并显示原子编号，根据图像对应坐标修改，使其只有一个二面角的改变可引起乙烷两个甲基相对旋转。如下所示乙烷；
0 1
C
H 1 B1
H 1 B2 2 A1
H 1 B3 3 A2 2 D1
C 1 B4 4 A3 3 D2
H 5 B5 1 A4 4 D3
H 5 B6 1 A5 4（6 ） D4
H 5 B7 1 A6 4（7 ） D5

B1 1.07000000
B2 1.07000000
B3 1.07000000
B4 1.54000000
B5 1.07000000
B6 1.07000000
B7 1.07000000
A1 109.47120255
A2 109.47121829
A3 109.47121829
A4 109.47120255
A5 109.47120255
A6 109.47123134
D1 -120.00000060
D2 120.00003407
D3 179.98890060
D4 59.88891539 （115.）
D5 179.88890799 （115.）
然后进行正常优化和频率分析(#hf/3-21g opt freq )。
3.建立扫描文件：同前判断11.OUT .12.OUT 13.OUT优化结果，2个normal4个yes,无虚频。然后分别在11.OUT .12.OUT 13.OUT中找到Final structure in terms of initial Z-matrix把对应坐标粘贴建立扫描文件11scan.gjf.12scan.gjf.13scan.gjf。
4. 扫描结果;用Summary of the potential surface scan处所对应的SCF值和步数origin6.0作图。

乙烷两个甲基相对旋转：扫描72步每步5.0
N
SCF
N
SCF
N
SCF
1
-78.794
26
-78.7939
51
-78.7936
2
-78.7939
27
-78.7936
52
-78.7933
3
-78.7936
28
-78.7933
53
-78.7928
4
-78.7933
29
-78.7928
54
-78.7922
5
-78.7928
30
-78.7922
55
-78.7917
6
-78.7922
31
-78.7917
56
-78.7911
7
-78.7917
32
-78.7911
57
-78.7905
8
-78.7911
33
-78.7905
58
-78.79
9
-78.7905
34
-78.79
59
-78.7897
10
-78.79
35
-78.7897
60
-78.7894
11
-78.7897
36
-78.7894
61
-78.7894
12
-78.7894
37
-78.7894
62
-78.7894
13
-78.7894
38
-78.7894
63
-78.7897
14
-78.7894
39
-78.7897
64
-78.7901
15
-78.7897
40
-78.7901
65
-78.7905
16
-78.7901
41
-78.7905
66
-78.7911
17
-78.7905
42
-78.7911
67
-78.7917
18
-78.7911
43
-78.7917
68
78.7923
19
-78.7917
44
-78.7923
69
-78.7928
20
-78.7923
45
-78.7928
70
-78.7933
21
-78.7928
46
-78.7933
71
-78.7937
22
-78.7933
47
-78.7937
72
-78.7939
23
-78.7937
48
-78.7939
73
-78.794
24
-78.7939
49
-78.794
51

25
-78.794
50
-78.7939
52

乙醇旋转形式如乙烷两个甲基相对旋转: 扫描72步每步5.0
N
SCF
N
SCF
N
SCF
1
-153.223
26
-153.222
51
-153.222
2
-153.223
27
-153.222
52
-153.222
3
-153.222
28
-153.222
53
-153.221
4
-153.222
29
-153.221
54
-153.22
5
-153.221
30
-153.22
55
-153.22
6
-153.221
31
-153.219
56
-153.219
7
-153.22
32
-153.219
57
-153.218
8
-153.219
33
-153.218
58
-153.218
9
-153.218
34
-153.217
59
-153.217
10
-153.218
35
-153.217
60
-153.217
11
-153.217
36
-153.216
61
-153.217
12
-153.217
37
-153.216
62
-153.217
13
-153.217
38
-153.216
63
-153.217
14
-153.217
39
-153.217
64
-153.218
15
-153.217
40
-153.217
65
-153.218
16
-153.218
41
-153.218
66
-153.219
17
-153.218
42
-153.219
67
-153.22
18
-153.219
43
-153.219
68
-153.221
19
-153.22
44
-153.22
69
-153.221
20
-153.22
45
-153.221
70
-153.222
21
-153.221
46
-153.222
71
-153.222
22
-153.222
47
-153.222
72
-153.223
23
-153.222
48
-153.222
73
-153.223
24
-153.222
49
-153.223

25
-153.223
50
-153.222

乙二醇分子如上述方式旋转: 扫描72步每步5.0
N
SCF
N
SCF
N
SCF
1
-227.653
26
-227.644
51
-227.647
2
-227.653
27
-227.643
52
-227.647
3
-227652
28
-227.641
53
-227.647
4
-227.652
29
-227.639
54
-227.647
5
-227.651
30
-227.637
55
-227.646
6
-227.65
31
-227.635
56
-227.646
7
-227.649
32
-227.632
57
-227.645
8
-227.648
33
-227.63
58
-227.645
9
-227.647
34
-227.629
59
-227.645
10
-227.646
35
-227627
60
-227.644
11
-227.645
36
-227.626
61
-227.645
12
-227.645
37
-227.626
62
-227.645
13
-227.645
38
-227.626
63
-227.645
14
-227.644
39
-227.627
64
-227.646
15
-227.645
40
-227.629
65
-227.647
16
-227.645
41
-227.63
66
-227.648
17
-227.645
42
-227.632
67
-227.649
18
-227.646
43
-227.634
68
-227.65
19
-227.646
44
-227.637
69
-227.651
20
-227.647
45
-227.639
70
-227.652
21
-227.647
46
-227.641
71
-227.652
22
-227.647
47
-227.643
72
-227.653
23
-227.647
48
-227.644
73
-227.653
24
-227.646
49
-227.646

25
-227.646
50
-227.646