All about ag7 clusters (anion)
Cluster ag7 .Scan C-O anion : Potential Energy Scan (C-O)
/home/kdhar/emim_co2_silver/hco2_test/pes_ag7/co/pes_ag7_distance_scan_co_anion12
Fig 1: Minimum Energy(ag7_hco2_4h2o_co_scan_anion) structures )when distances between carbon and oxygen .(C-O distance is 1.40 Å).
Z-Matrix orientation : (Minimum energy structure)
23
scf done: -1524.335319
C 0.336289 3.523601 -0.848761
Ag -0.090483 1.373661 -0.792603
Ag -0.645961 -1.686946 -0.042716
Ag 1.892754 -0.708540 -0.913421
Ag 0.859194 -0.057687 1.665191
O 1.994662 1.669848 3.071611
O -0.387425 4.412021 -1.425339
Ag -0.268012 -0.721606 -2.743729
Ag -2.594339 -0.094022 -1.356682
Ag -1.894780 0.551731 1.306677
O 1.383484 4.079786 -0.093132
O 3.115461 2.330518 0.780638
O -2.232600 3.188758 -2.965904
H 2.039166 3.368960 0.254551
H 3.029850 1.559671 0.173828
H 2.813493 2.041418 1.700251
H -1.562516 3.673383 -2.394249
H -2.189773 2.234450 -2.730638
H 1.251876 2.358974 3.072907
H 2.326685 1.472278 3.969076
O 0.069751 3.407305 2.632860
H 0.430275 3.881207 1.847025
H -0.646032 2.805606 2.318010
Fig 2: Middle Energy(ag7_hco2_4h2o_co_scan_anion) structures )when distances between carbon and oxygen .(C-O distance is 2.0 Å).dissociation of OH anion with relative energy 14.75kcal/mol .
Z-Matrix orientation : (middle energy structure)
23
scf done: -1524.311799
C 0.030543 3.600572 -0.812867
Ag -0.257904 1.442379 -0.687684
Ag -0.725413 -1.572824 -0.032010
Ag 1.737120 -0.550836 -1.066832
Ag 0.922070 0.008353 1.608713
O 2.067389 1.631293 3.042617
O -0.486797 4.583668 -1.273089
Ag -0.554267 -0.530785 -2.742971
Ag -2.769326 0.074672 -1.170523
Ag -1.888859 0.572555 1.479306
O 1.267313 4.254058 0.616593
O 3.437709 2.151814 0.791331
O -2.093497 2.735276 -3.550930
H 2.019719 3.615351 0.518519
H 3.022054 1.555826 0.127153
H 3.021171 1.942843 1.681632
H -1.784832 3.480291 -2.992508
H -1.890456 1.897618 -3.065177
H 1.323766 2.353888 3.042397
H 2.336241 1.362937 3.942907
O 0.234310 3.388347 2.719350
H 0.630208 3.808015 1.800907
H -0.567243 2.859067 2.508618
Fig 3: last optimized structure Energy(ag7_hco2_4h2o_co_scan_anion) structure )when distances between carbon and oxygen .(C-O distance is 2.2 Å).dissociation of h2o mol with relative energy 10.75kcal/mol .
Z-Matrix orientation : (last energy structure )
23
scf done: -1524.319162
C -0.032228 3.635852 -0.883086
Ag -0.303971 1.469460 -0.702407
Ag -0.766834 -1.439648 0.035021
Ag 1.711344 -0.560753 -1.003140
Ag 0.879589 0.099505 1.673048
O 2.153136 1.530011 2.934577
O -0.751611 4.594176 -0.918954
Ag -0.563138 -0.567513 -2.722574
Ag -2.813893 0.094325 -1.207849
Ag -1.945930 0.671534 1.475453
O 1.379752 4.207306 0.704288
O 3.310515 2.283389 0.801276
O -2.085469 2.598624 -3.730482
H 2.132292 3.547401 0.609750
H 3.064696 1.627177 0.111814
H 2.925948 1.949640 1.714894
H -1.699346 3.407917 -3.334718
H -1.875029 1.840171 -3.130604
H 1.060043 2.531903 3.072729
H 2.589775 1.133915 3.715006
O 0.295164 3.247941 3.007887
H 0.891410 3.966033 1.552238
H -0.525197 2.796010 2.711284
Cluster ag7 .Scan O-H ANION
Potential Energy Scan (H-O) (HCO2(H) -(H2O)(O) )
Fig : first optimized structure (ag7_hco2_4h2o_OH_scan_anion) structure )when distances between Hydrogen and oxygen .(H-O distance is 1.58 Å).
Z-Matrix orientation : (mini structure )
23
scf done: -1524.335317
C 0.342647 3.521319 -0.853374
Ag -0.091654 1.372948 -0.792914
Ag -0.657579 -1.683933 -0.035158
Ag 1.885271 -0.717346 -0.907632
Ag 0.853392 -0.055256 1.668198
O 1.993340 1.670524 3.072951
O -0.378340 4.411013 -1.431766
Ag -0.274333 -0.726999 -2.738933
Ag -2.599964 -0.089817 -1.355187
Ag -1.899170 0.561576 1.306935
O 1.392239 4.075632 -0.099910
O 3.116446 2.322484 0.780511
O -2.231815 3.191904 -2.965790
H 2.045096 3.363316 0.249937
H 3.027846 1.550281 0.175825
H 2.812612 2.037002 1.700728
H -1.558931 3.674422 -2.395682
H -2.193266 2.237832 -2.728880
H 1.252979 2.362248 3.073666
H 2.327458 1.475015 3.970078
O 0.073894 3.413283 2.630803
H 0.436284 3.884084 1.843994
H -0.643436 2.812844 2.317052
/home/kdhar/emim_co2_silver/hco2_test/pes_ag7/oh/pes_ag7_distance_scan_oh_anion_12
last_z_matrix_orientation
23
scf done: -1524.335071
C 0.354004 3.517073 -0.846774
Ag -0.090893 1.370683 -0.792333
Ag -0.659478 -1.688849 -0.036404
Ag 1.887240 -0.720556 -0.899814
Ag 0.845480 -0.065350 1.674065
O 1.993688 1.675261 3.062613
O -0.365241 4.408866 -1.428461
Ag -0.267431 -0.731565 -2.736544
Ag -2.597277 -0.093503 -1.359175
Ag -1.904038 0.559605 1.304229
O 1.403150 4.061253 -0.093519
O 3.070936 2.345440 0.767215
O -2.225730 3.199537 -2.951838
H 2.065712 3.337090 0.261096
H 3.023521 1.566321 0.166958
H 2.788452 2.050633 1.693484
H -1.547262 3.678924 -2.384118
H -2.191451 2.245333 -2.714967
H 1.248933 2.362545 3.069306
H 2.345576 1.490534 3.955202
O 0.069792 3.411635 2.624780
H 0.433786 3.872360 1.832385
H -0.650452 2.811104 2.318065
Fig:2 last and or final optimized structure (O-H anion )optimized structure ag7_hco2_4h2o_OH_scan_anion) structure )when distances between Hydrogen and oxygen .(H-O distance is 1.5 Å). with relative energy 10kcal/mol
With BF4 anion ag7 cluster : anion .
Ag7_bf4_hco2_h2o_anion
Location : study on bf4 anion (scanning O-H )
/home/kdhar/emim_co2_silver/hco2_test/pes_ag7/bf4/bf4_h2o/pes_ag7_distance_scan_oh_anion_11/mini_energy_stru_anion_38359
h2o_hco2_bf4_3h2o_anion11.log : scf done = -1948.90883862 Hartree (optimized structure)
Z-Matrix orientation:
28
scf done: -1948.908839
C 0.864972 3.319889 -1.224954
Ag 2.127853 3.783177 0.435734
Ag 3.735463 4.746829 2.500079
Ag 1.422195 3.361961 3.190828
Ag 1.299427 6.072750 2.043648
Ag 3.497038 6.389621 0.239160
Ag 4.974817 3.834692 0.173149
Ag 3.773004 1.986747 2.078006
O 4.422815 -0.212044 2.669917
O 0.661386 1.974995 -1.617136
O 0.225679 4.134986 -1.963278
O -2.120729 1.335945 -1.476892
O -2.262303 -0.929369 -0.052649
F 1.835436 -0.034196 -0.173944
B 1.298938 -0.883835 0.871946
F 0.370575 -1.817616 0.283027
F 0.637173 -0.098742 1.861460
F 2.388775 -1.622381 1.465477
O 0.362885 6.768631 -1.366004
H 1.146294 1.337087 -1.034162
H -1.168192 1.561752 -1.594810
H -1.355065 -1.292254 0.069723
H 0.320449 5.792110 -1.590371
H 0.949965 6.869992 -0.582477
H -2.715656 -0.881370 0.811955
H 4.461376 -0.311826 3.642758
H 3.726577 -0.806923 2.299913
H -2.203006 0.493470 -0.941033
Minimum energy structure :
Fig 1: Minimum Energy(ag7_h2o_hco2_bf4) structures anion(-1,1) when distances between hydrogen(20) and oxygen(10) . O-H distance is 0.99 Å.
Potential energy Scan :
Fig(01):Represented the PES (Potential Energy Scan)(pes_ag7_distance_scan_oh_anion_11). PES was performed on optimized geometries by increasing the O---H group(in co-oh) distance (O--H with increments of 1.0 Angstrom.) .
Noteworthy it is nice to mention that from this figure also showed as distances increases between Oxygen and Hydrogen atom ,the relative energies also increases Linearly . Moreover/furthermore and or meanwhile to form H---F (H-BF4) required amount of relative Energies is 30 to 35 kcal/mol at distance 1.5.
// for all PES to optimization was performed)
Extended supporting information :
Used Model :
Polarizable Continuum Model (PCM)
Model : C-PCM.
Atomic radii : SMD-Coulomb.
Polarization charges : Total charges.
Charge compensation : None.
Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849
Cmd used :
#p B3LYP/sdd opt(addredundant) scrf(iefpcm,smd) Nosym in g09 software packages .
As we know scanning variable breaks symmetry during the calculation, so NoSymm in the route section of the job used throughout the overall process of our calculation. //
Last optimized structure :
scan of OH to see the formation of HBF4 (sp H...F)
Fig2: optimized structure ag7_h3o_hco2_bf4) structures anion(-1 2)when distances between hydrogen and oxygen . O-H distance is 1.50 . Formation of H---F with more or less 35 kcal/mol . (relative energies )
2.Study on H3O_BF4_ag7_anion
Location :
/home/kdhar/emim_co2_silver/hco2_test/pes_ag7/bf4/h3o_bf4/pes_ag7_distance_scan_oh_anion_12/mini_energy_strut_38537
Log and or out put :
mini_energy_strut_38537 : SCF DONE : SCF Done: E(UB3LYP) = -1949.45067143 Hartree (optimized structure)
Z-matrix orientation :
29
scf done: -1949.450671
C 0.531458 3.437269 -0.704420
O 1.628954 3.795206 0.163468
O -0.042145 4.467938 -1.167934
Ag 0.142468 1.319207 -1.094369
Ag 1.432113 -1.081081 -0.113303
Ag -1.284489 -0.538549 0.518243
Ag -2.587715 0.453578 -1.802923
Ag -0.701546 0.628800 -3.838336
Ag 1.779093 -0.275384 -2.820999
Ag -0.608978 -1.610677 -2.033671
F 3.298731 1.868425 1.156433
B 4.594340 1.509118 0.615035
F 4.549788 1.473650 -0.808702
F 4.977952 0.224925 1.142849
F 5.563043 2.494827 1.048536
O 5.440469 5.065754 0.181080
O 3.147649 5.803680 0.022351
O -2.109541 3.863355 -2.860426
H 2.116849 3.002080 0.501476
H 4.214370 5.494390 0.090790
H 2.454175 5.033864 0.075281
H 5.557500 4.136829 0.497278
H -1.360865 4.106584 -2.243864
H -2.126740 2.879431 -2.932593
H 6.070153 5.291352 -0.529598
O 3.254022 -1.941860 1.218634
H 3.608802 -2.747070 0.789356
H 3.934638 -1.226930 1.196179
H 2.894572 6.612949 0.505332
Potential energy Scan :
Minimum energy structure :
Fig 2: Minimum Energy(ag7_h3o_hco2_bf4) structures anion(-1 2)when distances between hydrogen(19) and oxygen(2) . O-H distance is 0.99 Å.
3. Extended study of H3O // oxygen in (HCO2 anion) and Hydrogen in H3O cation (O---H scan)
Location:
/home/kdhar/emim_co2_silver/hco2_test/pes_ag7/bf4/h3o_bf4/pes_ag7_distance_scan_oh_anion_12/work_task_coo_diss_cc_kk/h3o_hco2_bf4_4h2o_scan105_oh_diss_38917
output optimized struture :
h3o_hco2_bf4_4h2o_scan105_oh_diss.log SCF Done: E(UB3LYP) = -1949.46359168 hatree (optimized geometry)
Z-Matrix Orientation:
29
scf done: -1949.442927
C 0.530477 3.427610 -0.933131
O 1.695159 3.855738 0.381470
O 0.083955 4.466856 -1.362091
Ag 0.211002 1.291518 -1.214492
Ag 1.490890 -1.073028 -0.174402
Ag -1.138732 -0.346797 0.661097
Ag -2.603070 0.550957 -1.605221
Ag -0.911369 0.492312 -3.811882
Ag 1.628143 -0.452275 -2.946705
Ag -0.747279 -1.620667 -1.869065
F 3.377998 1.865059 1.236493
B 4.646538 1.494133 0.637463
F 4.539386 1.458201 -0.785854
F 5.029975 0.195665 1.144944
F 5.643962 2.458862 1.031624
O 5.521087 5.101386 0.189491
O 3.084865 5.906279 0.197632
O -2.189888 3.850294 -3.154032
H 2.241727 3.079075 0.661953
H 4.073574 5.641573 0.213002
H 2.244104 4.747445 0.303889
H 5.605200 4.158698 0.471720
H -1.441059 4.179538 -2.603808
H -2.164395 2.865463 -3.110873
H 6.081108 5.266661 -0.592958
O 3.296666 -1.963380 1.150159
H 3.659361 -2.767837 0.721594
H 3.981198 -1.250762 1.147559
H 2.898538 6.663083 0.78560
Potential energy Scan Diagram :
Minimum energy structure :
Fig 3: Minimum Energy(ag7_h3o_hco2_bf4_extended) structures anion(-1 2)when distances between hydrogen(19) and oxygen(2) . O-H distance is 1.05 Å