Constant A(T) used for buffer calculations: The pKa
value depends on the ionic strength.
!--------------------------------------------------------------!
$buffer-constant-A(T)
optional !
constant-Centigrade-to-Kelvin double
required !
T_A(T)
double_array required
!
$end_buffer-constant-A(T)
optional !
!--------------------------------------------------------------!
Syntax
Example 1
!--------------------------------------------------------------!
$buffer-constant-A(T)
!
constant-Centigrade-to-Kelvin = 273.15d0
! Kelvin = Celsius + 273.15
!
!=============================================================!
!
first column: T[C] second column: A(T) !
!=============================================================!
T_A(T)
= 0d0
0.4918d0 ! 0° C = 273.15
K
10d0
0.4989d0 ! 10° C = 283.15 K
20d0
0.5070d0 ! 20° C = 293.15 K
25d0
0.5114d0 ! 25° C = 298.15 K
30d0
0.5161d0 ! 30° C = 303.15 K
$end_buffer-constant-A(T)
!
!--------------------------------------------------------------!
Example 2
!--------------------------------------------------------------!
$buffer-constant-A(T)
!
constant-Centigrade-to-Kelvin = 273.15d0
! Kelvin = Celsius + 273.15
!
!=============================================================!
!
first column: T[C] second column: A(T) !
!=============================================================!
T_A(T)
= 25d0
0.5114d0 ! 25° C = 298.15 K
$end_buffer-constant-A(T)
!
!--------------------------------------------------------------!
If the keyword $buffer-constant-A(T)
is present in the input file, the values for the keyword
$buffer-constant-A(T)
in the database are overwritten. It is possible to specify
only one pair of "T, A(T)" values as shown in Example 2.
For more details on the physical significance of this keyword, please have a
look at the database section:
$buffer-constant-A(T)
| 
