Раздаточные материалы - 2004 / CB_4
.DOCТопологические и энергетические характеристики ковалентных связей в терминах локальных свойств электронной и энергетической плотности
молекула |
связь |
(rb)э·Å-3 |
2(rb)э·Å-3 |
G(rb) |
V(rb) |
He(rb) |
|
Хартри·Å-3 |
|||||||
Н2 |
Н—Н |
1.692 |
—27.243 |
0.0 |
-1.910 |
—1.910 |
|
LiH |
Li—H |
0.230 |
3.448 |
0.236 |
—0.249 |
—0.013 |
|
ВеН2 |
Ве—Н |
0.604 |
4.138 |
0.606 |
—0.890 |
-0.284 |
|
ВНз |
В—Н |
1.251 |
—7.742 |
0.837 |
-2.221 |
—1.324 |
|
СН4 |
С—Н |
1.846 |
—212.977 |
0.284 |
—2.349 |
—2.065 |
|
СНзСНз |
С—С |
1.707 |
-15.953 |
0.344 |
—1.802 |
—1.458 |
|
NH3 |
N—H |
2.312 |
—41.737 |
0.350 |
—3.621 |
—3.271 |
|
N2H4 |
N—N |
2.195 |
—17.350 |
1.033 |
—3.405 |
—2.372 |
|
H2О |
О—Н |
2.475 |
-50.155 |
0.445 |
—4.399 |
—3.954 |
|
Н2О2 |
О—О |
2.249 |
—9.509 |
1.528 |
—3.721 |
—2.193 |
|
Н2ОО |
О—О |
1.418 |
12.Э54 |
1.761 |
—2.665 |
—0.904 |
|
HF |
Н—F |
2.420 |
—68.087 |
0.499 |
—5.830 |
—5.331 |
|
F2 |
F—F |
2.335 |
2.908 |
2.247 |
—4.292 |
—2.045 |
|
СНзNН2 |
C—N |
1.866 |
—22.762 |
0.978 |
—3.549 |
—2.571 |
|
СНзОН |
С—О |
1.775 |
—3.493 |
2.416 |
—5.081 |
—2.665 |
|
СНз F |
C—F |
1.606 |
12.914 |
3.030 |
—5.155 |
—2.125 |
|
NH20H |
N—0 |
2.155 |
-43.522 |
1.194 |
—З.360 |
—2.166 |
|
NH3O |
N—0 |
2.262 |
—6.449 |
1.761 |
—3.968 |
—2.207 |
|
HOF |
0—F |
2.190 |
—1.047 |
1.829 |
--3.732 |
—1.903 |
|
СН2СН2 |
С=С |
2.467 |
—29.495 |
1.003 |
-4.295 |
—3.292 |
|
CH2NH |
C=N |
2.787 |
—9.515 |
4.170 |
—9.002 |
—4.832 |
|
СН20 |
С=0 |
2.906 |
20.227 |
6.235 |
-11.060 |
—4.825 |
|
N2H2 |
N=N |
3.199 |
—30.818 |
2.072 |
—6.296 |
—4.224 |
|
O2(3g) |
0=0 |
3.979 |
—26.304 |
3.543 |
—8.935 |
-5.392 |
|
HNO |
N=0 |
3.574 |
—38.539 |
4.810 |
—12.318 |
—7.508 |
|
С2Н2 |
С=С |
2.820 |
—30.881 |
2.234 |
—6.499 |
—4.265 |
|
HCN |
C=N |
3.313 |
22.105 |
7.402 |
—13.253 |
—5.851 |
|
N2 |
N=N |
4.801 |
—66.490 |
4.132 |
—12.905 |
—8.773 |
|
СО |
С=O |
3.371 |
41.533 |
8.402 |
—13.928 |
—5.526 |