-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathrcGEcalc.m
executable file
·116 lines (88 loc) · 2.06 KB
/
rcGEcalc.m
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
%
% Version 1.0
% Last modified R O Zhurakivsky 2006-03-09
% Created R O Zhurakivsky 2006-03-09
%EaacS 49
%EaaaS 46
%EabcA 52
%AcbaA 30
%BcbaA 94
%BaacS 39
%BaaaS 37
atomsind
T=420
ESP=[
-.83387025610232D+03
-.83387019646477D+03
-.83386753566976D+03
-.83386522241057D+03
-0.83386482783741D+03
];
ZPE=[
0.223040
0.223043
0.222279
0.222360
0.222309
];
dG300=[
.182083
.182107
.180311
.179998
0.179371
];
dH300=[
.237847
.237863
.237595
.237672
0.237731
];
dG420=[
0.157170
0.157192
0.154715
0.154161
0.153310
];
fullE=ESP;
dE00all=(fullE-min(fullE))*CC.encoef;
fullE=ESP+ZPE;
dE0all=(fullE-min(fullE))*CC.encoef;
fullE=ESP+dH300;
dH300all=(fullE-min(fullE))*CC.encoef;
fullE=ESP+dG300;
dG300all=(fullE-min(fullE))*CC.encoef;
fullE=ESP+dG420;
dG420all=(fullE-min(fullE))*CC.encoef;
desc=[{'dE00all'} {'dE0all'} {'dH300all'} {'dG300all'} {'dG420all'}]
data=num2cell([dE00all dE0all dH300all dG300all dG420all])
energy=(ESP+dG300-min(ESP+dG300))*CC.hartree;
%energy=(ESP+dG420-min(ESP+dG420))*CC.hartree;
normcoef=1/(sum(exp(-energy/CC.k/T)));
population =normcoef*exp(-energy/CC.k/T)
Io3h_46=17.96;
Io3h_49=17.84;
energy=(ESP+dG420-min(ESP+dG420))*CC.hartree;
normcoef=1/(sum(exp(-energy(1:2)/CC.k/T)));
pop12=normcoef*exp(-energy(1:2)/CC.k/T)
Io3h_12=Io3h_46*pop12(1) + Io3h_49*pop12(2) % I=17.90
%--------------------------------
Io5hfree_49=14.3; %87 / EaccS
Io5hfree_46=13.6; %85 / EacaS
energy=(ESP+dG420-min(ESP+dG420))*CC.hartree;
normcoef=1/(sum(exp(-energy(1:2)/CC.k/T)));
pop12=normcoef*exp(-energy(1:2)/CC.k/T)
Io5hfree_12=Io5hfree_49*pop12(1) + Io5hfree_46*pop12(2) %I=13.96
%--------------------------------
dnu=183 %Iogansen
dH=0.33*sqrt(dnu-40)
dII0=(dH/2.92)^2 %dII0 = 1.8264
%--------------------------------
Io5h_30=40.2
Io5h_94=38.6
energy=(ESP+dG420-min(ESP+dG420))*CC.hartree;
normcoef=1/(sum(exp(-energy(4:5)/CC.k/T)));
pop12=normcoef*exp(-energy(4:5)/CC.k/T)
Io5hfree_12=Io5h_30*pop12(1) + Io5h_94*pop12(2) %I=