Применение неэмпирических и полуэмпирических методов в квантово-химических расчетах. Кобзев Г.И. - 109 стр.

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ОГУ | Оренбург

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109
24 O 2 Y 0.62026 0.61119
25 O 2 Z 0.62026 0.61119
26 O 2 X 0.02740 0.20419
27 O 2 Y 0.19183 0.23527
28 O 2 Z 0.19183 0.23527
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2
1 7.9711835
2 0.0288165 7.9711835
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 O 8.000000 0.000000 8.000000 0.000000
2 O 8.000000 0.000000 8.000000 0.000000
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER
THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR
DIST ORDER
1 2 1.200 1.732
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 O 2.232 1.732 0.500
2 O 2.232 1.732 0.500
ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-----------------------------------------
1 O 8.0 0.0000000
2 O 8.0 0.0000000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE 
       24   O    2    Y    0.62026    0.61119
       25   O    2    Z    0.62026    0.61119
       26   O    2    X    0.02740    0.20419
       27   O    2    Y    0.19183    0.23527
       28   O    2    Z    0.19183    0.23527

    ----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
    (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)

       1         2

 1 7.9711835
 2 0.0288165 7.9711835

    TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
  ATOM      MULL.POP. CHARGE      LOW.POP. CHARGE
 1O      8.000000 0.000000 8.000000 0.000000
 2O      8.000000 0.000000 8.000000 0.000000

    -------------------------------
    BOND ORDER AND VALENCE ANALYSIS                   BOND ORDER
THRESHOLD=0.050
    -------------------------------

          BOND        BOND           BOND
 ATOM PAIR DIST ORDER  ATOM PAIR DIST ORDER                 ATOM PAIR
DIST ORDER
  1 2 1.200 1.732

                TOTAL   BONDED     FREE
  ATOM             VALENCE VALENCE VALENCE
 1O              2.232  1.732 0.500
 2O              2.232  1.732 0.500

    ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
    -----------------------------------------

 1 O            8.0       0.0000000
 2 O            8.0       0.0000000

    ---------------------
    ELECTROSTATIC MOMENTS
    ---------------------

POINT 1               X        Y       Z (BOHR)   CHARGE
                                                                    109

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