http://www.ugc-inno-nehu.com/AOP2017/AOP2017-03-QM-3-details.ppt

The above remark warranted a calculation of the type as reported in the next few slides Link to display the image file: http://www.ugc-inno-nehu.com/AOP2017/AOP2017-045-12w-0e-2e-4e-out-summary.jpg

System Type Quantum Mechanical Hamiltonian MNDO (NDDO) SCF Type RHF 1 h2o System Type Quantum Mechanical Hamiltonian MNDO (NDDO) SCF Type RHF Run Type SCF Atoms 3 Electrons 8 Mulliken Atomic Charges ************************ 1 O -0.3901 2 H 0.1950 3 H 0.1950 h2o + 2 e -sp SCF Type RHF Run Type SCF Atoms 3 Electrons 10 1 O -0.8503 2 H -0.5748 3 H -0.5748 2 h2o-0e-sp 1 O -0.3898 2 H 0.1949 3 H 0.1949 4 O -0.3898 5 H 0.1949 6 H 0.1948 3h2o-0e-sp 1 O -0.3893 2 H 0.1944 3 H 0.1949 4 O -0.3894 5 H 0.1948 6 H 0.1946 7 O -0.3893 8 H 0.1946 9 H 0.1946

A MS Word document for the atomic charges data: 1 h2o + 4 e -sp SCF Type RHF Run Type SCF Atoms 3 Electrons 12 1 O -2.0000 2 H -1.0000 3 H -1.0000 1 h2o + 6 e -sp SCF Type RHF Run Type SCF Atoms 3 Electrons 14 ** FATAL ERROR ** ZDOCharge : Trace(P) 12.000000 != number of electrons 14 A MS Word document for the atomic charges data: http://www.ugc-inno-nehu.com/AOP2017/AOP2017-044-12w-4e-0e-2e-jpg-mullikencharges.doc

1 O -1.0483 -1.0483 1e and -0.0483 charge on oxygen; 1e and 3h2o-2e-sp 1 O -0.2040 2 H 0.1016 3 H 0.1024 4 O -1.0413 5 H -0.4770 6 H -0.4816 7 O -0.2565 8 H 0.1275 9 H 0.1290 2 h2o net molecular charge =0.0 1 O -0.3898 2 H 0.1949 3 H 0.1949 molecule 1 net=0.0 4 O -0.3898 5 H 0.1949 6 H 0.1948 molecule 2 net=0.0 2h2o +2e net charge is -2  1 O -1.0483 -1.0483 1e and -0.0483 charge on oxygen; 1e and +0.0483 charge on hydrogen atoms 2 H -0.5564 half e +[-0.0564] 3 H -0.3953 -0.9517 for first water molecule; protons also is negatively charged ! Total =-2.0; half e +[+0.1047] 4 O -0.0423 -0.0423 5 H 0.0212 6 H 0.0211 +0.0423 Net charge on 2nd water molecule =0.000   when the net charge on molecule is made as -2 in the input box, both electrons reside in one molecule

6 H -0.5751 net charge on water 2 = -1.9999 = -2 2h2o +4e net charge is -4     1 O -0.8509 2 H -0.6035 3 H -0.5456 net charge on water 1 = -2 4 O -0.8496 5 H -0.5752 6 H -0.5751 net charge on water 2 = -1.9999 = -2 2electrons each on water molecules  2h2o-6e-sp +6e net charge is -6 1 O -0.6429 2 H -0.7435 3 H -0.6137 Net charge on water 1 = -2 4 O -2.0000 5 H -1.0000 6 H -1.0000 Net Charge on water 2= -4 A MS Word document for the atomic charges data: http://www.ugc-inno-nehu.com/AOP2017/AOP2017-044-12w-4e-0e-2e-jpg-mullikencharges.doc

3h2o-12e-sp 1 O -2.0000 2 H -1.0000 3 H -1.0000 4 O -2.0000 5 H -1.0000 6 H -1.0000 7 O -2.0000 8 H -1.0000 9 H -1.0000 3h2o-18e-sp ** FATAL ERROR ** ZDOCharge : Trace(P) 36.000000 != number of electrons 42 2h2o-8e-sp 1 O -2.0000 2 H -1.0000 3 H -1.0000 Net charge on water 1= -4 4 O -2.0000 5 H -1.0000 6 H -1.0000 Net charge on water 2 = -4 A MS Word document for the atomic charges data: http://www.ugc-inno-nehu.com/AOP2017/AOP2017-044-12w-4e-0e-2e-jpg-mullikencharges.doc

Atom charges (mulliken) Data for 12Water system with 0e (neutral), 2e and 4e 12w-4e-20stp-sp System Type Quantum Mechanical Hamiltonian MNDO (NDDO) SCF Type RHF Run Type SCF Atoms 36 Electrons 100 1 O -0.5063 2 O -0.5079 3 O -0.5234 4 O -0.5004 5 O -0.5448 6 O -0.4507 7 O -0.5107 8 O -0.5154 9 O -0.5262 10 O -0.4952 11 O -0.4810 12 O -0.5373 13 H 0.1033 14 H 0.1344 15 H 0.2021 16 H 0.1402 17 H 0.0107 18 H 0.0782 19 H 0.1714 20 H 0.2220 21 H -0.0397 22 H -0.0058 23 H 0.1184 24 H 0.0184 25 H 0.2524 26 H 0.1942 27 H -0.0149 28 H -0.0570 29 H 0.0971 30 H -0.0788 31 H 0.0893 32 H 0.0950 33 H 0.0510 34 H 0.1536 35 H 0.0889 36 H 0.0747 12w-0e-20stp-sp System Type Quantum Mechanical Hamiltonian MNDO (NDDO) SCF Type RHF Run Type SCF Atoms 36 Electrons 96 1 O -0.4464 2 O -0.5103 3 O -0.4855 4 O -0.4953 5 O -0.4155 6 O -0.4460 7 O -0.4230 8 O -0.4455 9 O -0.4516 10 O -0.4052 11 O -0.4266 12 O -0.4578 13 H 0.2055 14 H 0.2212 15 H 0.2576 16 H 0.2227 17 H 0.2183 18 H 0.2623 19 H 0.2130 20 H 0.2495 21 H 0.2154 22 H 0.2344 23 H 0.1994 24 H 0.2407 25 H 0.2051 26 H 0.2214 27 H 0.2536 28 H 0.2047 29 H 0.2483 30 H 0.2078 31 H 0.2314 32 H 0.2108 33 H 0.2085 34 H 0.2267 35 H 0.1936 36 H 0.2569 12w-2e-20stp-sp Electrons 98 1 O -0.4747 2 O -0.512 3 O -0.4841 4 O -0.5003 5 O -0.4898 6 O -0.4594 7 O -0.5125 8 O -0.4618 9 O -0.4690 10 O -0.4684 11 O -0.4633 12 O -0.4696 13 H 0.1530 14 H 0.1659 15 H 0.1756 16 H 0.1181 17 H 0.1280 18 H 0.1638 19 H 0.1871 20 H 0.2112 21 H 0.1168 22 H 0.1241 23 H 0.1796 24 H 0.1439 25 H 0.2273 26 H 0.1986 27 H 0.1234 28 H 0.1084 29 H 0.1935 30 H 0.1049 31 H 0.1749 32 H 0.1752 33 H 0.1413 34 H 0.1842 35 H 0.1286 36 H 0.1380

A MS Word document for the atomic charges data: http://www.ugc-inno-nehu.com/AOP2017/AOP2017-044-12w-4e-0e-2e-jpg-mullikencharges.doc

Thank you for the attention End of presentation file # 03 Presentation ends with the contents of this file #03 Thank you for the attention 23-02-2019 AOP2017 Presentation file #01