魏亭宜-第十三週作業
Calculate the k(rate constant) in different temperature for the following reaction and plot of ln(k) versus 1000/T then compare with the experimental values.
reaction ：
CH4 +OH․→ H2O + CH3․
NH3 +OH․→ H2O + NH2․
method：
MP2/aug-cc-pVTZ
CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVTZ
Result
CH4 +OH․→ H2O + CH3․
barrier heigh
|
temp. |
MP2/aug-cc-pVTZ |
CCSDT/aug-cc-pVTZ//MP2/aug-cc-pVTZ |
|
273K |
11.1 |
9.3 |
|
298.15K |
11.6 |
9.8 |
|
600K |
17.3 |
15.6 |
ln(K) unit:kcal/mole
|
temp. |
MP2/aug-cc-pvTZ |
CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVTZ |
exp. |
|
273K |
-35.7 |
-32.4 |
-33.2 |
|
298.15K |
-34.7 |
-31.7 |
-32.7 |
|
600K |
-29.0 |
-27.5 |
-29.9 |
NH3 +OH․→ H2O + NH2․
barrier heigh
|
temp. |
MP2/aug-cc-pVTZ |
CCSDT/aug-cc-pVTZ//MP2/aug-cc-pVTZ |
|
273K |
12.3 |
8.6 |
|
298.15K |
12.9 |
9.2 |
|
600K |
20.4 |
16.7 |
ln(K) unit:kcal/mole
|
temp. |
MP2/aug-cc-pvTZ |
CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVTZ |
exp. |
|
273K |
-38.0 |
-31.1 |
-30.1 |
|
298.15K |
-37.1 |
-30.7 |
-29.4 |
|
600K |
-31.6 |
-28.5 |
-29.2 |