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ZINDO/1 ,

. ZINDO/S -

INDO,

. -
.

52
 3
HyperChem.
-

- -

HyperChem -

1.

HyperChem

.
"Build" ( )

.
"Default elements". -

).

(Draw).

. -

, , , ;

, -

(, , , -

) , .

, -
(Rotate out of plane).
53
 -
, ( "Build" "Add
Hydrogens") ,
.. (
"Build" "Model build").

( *.log),

"File"

"Start Log",

.
"Quantum

print level" = 9.

2. -


-

- "Setup" Molecular

Mechanics,

"MM+" "OK";

"Compute"

"Geometry Optimize".

"Converged=YES"

3. -

"Setup" Semi-empirical

methods ( )
(, MNDO).

54

"options"
(total chard), (spin multiplicity) ,

(spin pairing) RHF
( -).

2S+1, S

, 1/2.

.
() , 1. ,

.
()

() 2 3, .

"Compute" "Geometry Optimize". -

,

"Conv=YES" .

(*.log)

"File" "Stop Log".

( *.hin),

"File" "Save as",

. -

, "File" "Open"

4. -

1. .

Dis-
play, Labels.

55
 (symbol,
number, charge, bond length ..).
(
) , -
. -

(Select),

, , , -

( )

, ( -

); .

()

.
(.).

.

.

2. . -

Compute
Orbitals.

number),

( plot).

( )

3. .

, *.log .

4.

( -

) : "+" - ; "-" - -

.
5. -
.
56
 "Compute" -
"Plot molecular
properties", -
"lectrostatic
potencial" "3D".
-

. ,

.
.

.
6. . -

-

. -

Compute Properties. -

7.

. "Setup" Semi-empirical

methods ( ). -

(spin pairing) RHF ( -

-) Configuration Interaction (-

).

(Singly exited)

orbital criterion.

(occupied) (unoccupied)

. ,

Configuration Interaction
.

57

"Compute" "Single point".
"Compute" Elec-
tronic Spectrum.

. ,

(singlet).

.
.

8. -

.

1 2 -

1 2 :

K1

B1 H B1 H

K2

B2 H B2 H

, :

K [B H ] [ B 2 ]

K' 1 1

K2 [B1 ] [B2 H ]

K'

1 2:

G 0 RT ln K '

[B1H ] [B2H ] , :

E 2 E1 G 0 RT ln K ' 2,303RT (pK1 pK 2 ),

R = 1,98 /, = 298 .

58
 -

1, 1+ 2, 2+
(. 3). -
"options" -
(total chard) -

(spin multiplicity) .

(electronic en-

ergy). "Compute" Properties.

.
.

1.

MNDO, singlet, Nelectrons = 36, = 0.

, 0

N1-C2 1,38 H9-N1-C2 121

2-3 1,43 H8-N1-H9 116

3-4 1,40 N1-C2-C3 120

4-5 1,41 C3-C2-C7 119

N1-H9 0,99 C2-C3-C4 119

C3-H10 1,08 C3-C4-C5 120
C4-H11 1,08 C4-C5-C6 119
59
 C5-H12 1,08 C2-C3-H10 120
C4-C3-H10 119
C3-C4-H11 119
C4-C5-H12 120
~ 0,02
~ 3 .

2.

, - , -

1 -42,75 16 -11,31

.
2 -36,29 17 -9,36

.
3 -32,94 18 -8,23

4 -29,85 19 0,60

5 -23,31 20 0,70

6 -22,73
21 2,92
7 -18,28 22 2,97

8 -18,06 23 3,94

9 -16,87

10 -14,91

11 -14,74

12 -14,26

13 -13,33

14 -12,71

15 -12,21

(18)

= -8,23

(19)
= 0,60

60
 -,
, S, Px Py .
-,
, Pz .
3.

N1 Pz -0,59695 0,00000

2 Pz -0,12294 0,00000

C3 Pz 0,35185 -0,48784

C4 Pz -0,15523 0,51187

C5 Pz -0,46639 0,00000

.
C6 Pz -0,15523 -0,51187

.
C7 Pz 0,35185 0,48784

4.

, , -

.

5.

( ).

, -

, - .

6.

, (. = 1,48)

MNDO 1,48 MINDO3 1,62

CNDO 1,28 AM1 1,58

INDO 1,42 PM3 1,56

61
 7.
, (lg ) , ( .) -

n=3, 3 n = 5, 5 n = 7, 7 n = 9, 9
233 (3,9) 191 (0,10) 192 (0,08) 214 (0,25) 214 (0,23)
284 (3,3) 211 (0,43) 212 (0,33) 225 (0,56) 225 (0,56)

222 (0,67) 223 (0,63) 232 (0,65) 234 (0,62)

229 (0,62) 231 (0,59)

8.

=4,58

.
=4,2

.

4

- -

HyperChem

1.

HyperChem. 1 3.

*.log!

2.

. 3 -

3. (*.log)

3. -

. -

.
"Compute" "Vibrations". -
62
 "Compute" Vibrational
Spectrum.
(-1) .
Animate vi-
brations Apply
-

. ,

(, -

..) -

.
.

.
(*.log)

( 0) -

(k). -

0 k (

9).

, -

. -

(. . 36-38 ).

( -

: Haa, Hab, -

Sab (ab / dk)).

ab initio (-

)
. -
. ab initio -
63
 , -
( , -
).
-
. -
,

. -

.
- ,

.
. -

().

. -

, -

. -

, , ,

, .

, -

-
-

64
 , :
STO-3G, - 3-
21G; 4-31G; 6-31G, - -
6-31 G*, 6-31 G**.

STO-nG. ( , -

n ). ,

n ,

, -

.
STO-3G - , -

.
-

-

. -

- -

. -

. -

. -

, ,

- -

3-21G, 4-31G 6-31G -

- , -

3, 4 6 -

, -

, ( 3-21G)

( 4-31G 6-31G) , ,
.

65
 -
d-
p- . , 6-
31G* 6-31G**- - -
d-. 6-31G* -
d- -, .. ,

.., 6-31G** - d- - -

. -

, ,

, -

.
, , -

.
-

.

-

.

, -

- .

. -

, - .

PC GAMESS.

- ab initio

PC GAMESS

v.7.0 .

PC GAMESS (General Atomic and

Molecular Electronic Structure System) -

66

.
1.

PC GAMESS,

, -

.
. -

.
PC GAMESS ,

- , , ,

PC

GAMESS, .dat- (-
), -

dat-, -

80 ),

$END, :

$GROUP1 KEYWORD1 KEYWORD2 KEYWORD3 KEY-

WORDN $END

$CONTRL

$SYSTEM ;

$BASIS , -

$DATA

: , , -
Z-,
;
67
 $ZMAT Z-
,
$DATA;
$SCF -
-;
$MP2

- ;

$STATPT (, -

);

$FORCE -

.
.
2.

, PC GAMESS

, -
, , -

, , -

- , ,

$CONTRL

SCFTYP , $MPLEVL, -

= RHF (* - -);

= UHF ( -);

= ROHF ( - -

).

* ,

RUNTYP :

= ENERGY (* - ,

-
. out- GAMESS
TOTAL ENERGY
68
 , , 1 -
= 2626 /);
= GRADIENT ( -
);
= HESSIAN (, , -
).

= OPTIMIZE ( c -

. -

HF/6-31G*);

.
= SADPOINT (

.
).

EXETYP :

= RUN (* - );
= CHECK (

).

MAXIT -

= 30 (*);

= N (N>30 Z-,

).

ICHARG :

= 0 (* - ).

MULT :

= 1 (* - );

= 2, 3, (, , ).

COORD

$DATA:
= UNIQUE (* - -
);
69
 = ZMT ( );
= CART ( , -
).
NZVAR ( ,
):

= 0 (* - ,

);

= M ( , -

. -

(3N-6), (3N-5),

.
N - ).

.
$SYSTEM

TIMLIM , :

= 600 (* - ,

10000).

MEMORY

, ,

= N. , -

: -

), 8

10 15. ,

512 64 , (512 -

64)/8 = 56, 11 45 -

, N=45000000).

$BASIS

GBASIS :

= MNDO ( MNDO-

);

= M1 ( M1- -
);

70
 = M3 ( M3- -
);
= STO ( STO-NG . -
Xe NGAUSS=2,3,4,5,6). -
STO-2G, STO-3G,
STO-4G, STO-5G STO-6G;

= N21 (- N21G

. Xe NGAUSS=3

Ar NGAUSS=6). -

3-21G 6-21G;

= N31 (- N31G

.
. Ne, PCl NGAUSS=4,

.
He, CF NGAUSS=5 Ar

NGAUSS=6). -

4-31G, 5-31G 6-31G;

= N311 ( -

N311G. Ne NGAUSS=6). -

6-311G.

NGAUSS (=N). -

GBASIS=STO, N21, N31 N311.

NDFUNC d-

( 2-, 3- ):

= 0 (*), 1, 2, 3. , -

, d- -

4-31G 4-31G(d)

4-31G*. -

, -

NFFUNC f-

( 3- Li Cl):

71
 = 0 (*), 1. , -
, d- -
f- 6-31G
6-31G(2df).
NPFUNC -

( ):

= 0 (*), 1, 2, 3. , -

, d-,

f- -

6-311G

.
6-311G(3df,3) 6-311G**.

.
DIFFSP s- -

(Li F, Na Cl, Ga Br, In I,

Tl At):
= .FALSE. (* - , FALSE

);

= .TRUE. (, TRUE -

). 6-31G(d)

6-31+G(d).

, -

. -

1,5 .

DIFFS s-

= .FALSE. (*);

= .TRUE. 6-31G(d)

s- - 6-31++G(d).

$DATA
,
. -
72
 , GAMESS- -
, ,
, ,
.
(1, s, i, n, S2n,
nh, nv, Dn, Dnh, Dnd, T, Th, Td, O, Oh) $DATA

, -,

1 -

. - -

, ,

.
Cnv 2 C2v, S2n 3 S6.

.
, -

, , -

x, y, z.

, -

$DATA

water in cartesian ( )

Cnv 2 ( )

H1 1.0 0.756727 0.526695 0.000000

O2 8.0 0.000000 0.066373 0.000000

H3 1.0 0.756727 0.526695 0.000000

$END

$DATA

water in cartesian ( )

C1 ( )
H1 1.0 0.756727 0.526695 0.000000

73
 O2 8.0 0.000000 0.066373 0.000000
H3 1.0 0.756727 0.526695 0.000000
$END
Z-. Z-
-

, , -

Z-.

.
1. . 24

.
Z- :

$DATA

Etilen (vnutrennie coordinati)
1 ( )

C1

( )

0
2 1 1.34 ( 1 2 = 1,34 )

3 2 1.09 1 122.0 ( 3 2 = 1,09 ,

3-2-1 = 122,000)

4 2 1.09 1 122.0 3 180.0 ( 2 4 = 1,09 ,

4-2-1 = 122,000, 3-1-2-4 = 180,00)

0
5 1 1.09 2 122.0 3 0.0 ( 1 5 = 1,09 ,

5-1-2 = 122,000, 5-1-2-3 = 180,00)

6 1 1.09 2 122.0 3 180.0 ( 1 6 = 1,09 ,

6-1-2 = 122,000, 6-1-2-3 = 180,00)

$END

(1)

, -

. (2) ,

. 2 ,

74
 0
2 1 1,34 .
3
--. 3 ,
0
3 2 1.09 -
1 2, 122.00.

4 -

: 2, 1-2-4

3. , 4 -

, 4 2 1.09 ,
1, 122.00 4-2-1-

.
3, 180.00. 5 -

.

0
1 1,09 2, 120.00. -

5-1-2-3 0,00. 6 -

, -

6-1-2-3 180.00.

, , ,

. -

2. 26 ( ).

Z- :

$DATA

Etan (vnutrennie coordinati)

C1

2 1 1.54

3 2 1.09 1 110.00

4 2 1.09 1 110.00 3 120.00

5 2 1.09 1 110.00 3 240.00

6 1 1.09 2 110.00 3 60.00
7 1 1.09 2 110.00 3 180.00
75
 8 1 1.09 2 122.00 3 300.00
$END
, -
, -
. , 4,

1,09 2 , 110.00, 1.

120.00. (5) ,

240.0.

.
120.0. -
n0 360-n -

.

. , -

, . (6)
0
(C1) 1,09 (2)

110.00.

C12, . . , -

3,

4 H5. , ,

, -

. 6 60.0 -

3. -

7 (180.0) 8 (300.0).

3. Cl-CH2-CH2-OH.

$DATA

Xloretahol (vnutrennie coordinati)

2 1 1.54

O3 2 1.41 1 112.00

H4 3 0.95 2 110.00 1 180.00

Cl5 1 1.63 2 115.00 3 180.00
H6 1 1.09 2 110.00 5 120.00
76
 H7 1 1.09 2 110.00 5 120.00
H8 2 1.09 1 110.00 3 120.00
H9 2 1.09 1 110.00 3 120.00
$END
4. 2

$DATA

Water (vnutrennie coordinati)

C1 ( )

H1

O2 1 0.9614399

.
H3 2 0.9614399 1 103.8264629

.
$END

5. (65)2NH
$DATA
Difenilamin (vnutrennie coordinati)

C1

C1

C2 1 1.4

C3 2 1.4 1 120.0

C4 3 1.4 2 120.0 1 20.0

C5 4 1.4 3 120.0 2 0.0

C6 5 1.4 4 120.0 3 0.0

H7 1 1.0 2 120.0 3 180.0

H8 2 1.0 3 120.0 4 180.0

H9 3 1.0 4 120.0 5 180.0

N10 4 1.3 5 120.0 6 180.0

H11 5 1.0 6 120.0 1 180.0

H12 6 1.0 1 120.0 2 180.0

C13 10 1.3 4 120.0 3 45.0

C14 13 1.4 10 120.0 4 45.0

C15 14 1.4 13 120.0 10 180.0

C16 15 1.4 14 120.0 13 0.0
C17 16 1.4 15 120.0 14 0.0
77
 C18 17 1.4 16 120.0 15 0.0
H19 10 1.0 4 120.0 3 180.0
H20 14 1.0 13 120.0 10 0.0
H21 15 1.0 14 120.0 13 180.0
H22 16 1.0 15 120.0 14 180.0
H23 17 1.0 16 120.0 15 180.0

H24 18 1.0 17 120.0 16 180.0

$END

$SCF

DIRSCF ,

.
:

.
= .FALSE. (*);

= .TRUE.

-

,
.

FDIFF

, -

= .TRUE. (*);

= .FALSE. (

, 4-31+G).

$STATPT

NSTEP , -

= 20 (* - -

, 2000,
, ).

78
 $FORCE
METHOD
( ):
= ANALYTIC (* - , SCFTYP=RHF
ROHF);
= NUMERIC (* - , SCFTYP:

UHF, CI, DFT.

).

TEMP -

:
= 298,15 0K (* - -

.
.
);

= N ( 0K. -

0,001).

, -

1. ( )

$CONTRL EXETYP=run COORD=CART RUNTYP=OPTIMIZE

$END

$system memory=96000000 TIMLIM=15000 $end

$BASIS GBASIS=N21 NGAUSS=3 $END

$STATPT NSTEP=200 $END

$data

voda

C1

1 8 -0.61421 -0.08975 0.00000

2 1 0.21379 -0.57812 -0.00000

3 1 -0.33311 0.82954 -0.00000

$end
RHF/3-21G.
79
 2. ( )
$CONTRL SCFTYP=UHF EXETYP=run COORD=zmt NZVAR=3
RUNTYP=OPTIMIZE $END
$system memory=96000000 TIMLIM=15000 $end

$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1

$END

$STATPT NSTEP=200 $END

$DATA

voda

.
H1

.
O2 1 0.9614399

H3 2 0.9614399 1 103.8264629

$END
UHF/6-31G**.

1. -

. -

Hyperchem.

( 1

3). ( *.log) -

, ,

. , :

NET CHARGES AND COORDINATES

Atom Z Charge Coordinates(Angstrom) Mass

x y z

1 8 -0.382714 -0.61421 -0.08975 0.00000 15.99900

2 1 0.191359 0.21379 -0.57812 -0.00000 1.00800

3 1 0.191356 -0.33311 0.82954 -0.00000 1.00800

80
 GAMESS P4 ( -
) .dat ( -
). -
GAMESS *.log-
, -
-

. ,

*.log *.dat :

1 8 -0.61421 -0.08975 0.00000

2 1 0.21379 -0.57812 -0.00000

.
3 1 -0.33311 0.82954 -0.00000

.

2.

GAMESS,
.

3. EXETYP=check

. Total Com-

mander GAMESS.BAT .dat -

( ). , -

, ,

CTRL+Enter. , GAMESS.BAT

voda.dat voda. GAMESS P4

2 .pun .gms.

*.gms . -

MAXIMUM GRADIENT = 0.0000000 RMS GRADIENT = 0.0000000

1 ***** EQUILIBRIUM GEOMETRY LOCATED *****

I/O STATISTICS:

DATA READ TOTAL = 0.461 MB, DATA WRITTEN TOTAL = 0.582 MB

EXECUTION OF GAMESS TERMINATED NORMALLY 14:40:51 LT 7-JAN-2009

81
 , , STOP IN ABRT,
, -
.
4. *.dat EXETYP=check
EXETYP=run. . ,

- .

*.gms -

. -

, -

.
.

.
, -

, :

***** EQUILIBRIUM GEOMETRY LOCATED *****

:

COORDINATES OF ALL ATOMS ARE (ANGS)

ATOM CHARGE X Y Z

------------------------------------------------------------

1 8.0 -0.0000048411 -0.0501861862 0.0000000000

2 1.0 0.7804633768 0.5201698013 0.0000000000

3 1.0 -0.7804856239 0.5201415960 0.0000000000

- :

INTERNUCLEAR DISTANCES (ANGS.)

------------------------------

1 2 3

1 1 0.0000000 0.9666626 * 0.9666561 *

2 2 0.9666626 * 0.0000000 1.5609490 *

3 3 0.9666561 * 1.5609490 * 0.0000000

- (

/, 2626):

-----------------
ENERGY COMPONENTS
-----------------
82
 WAVEFUNCTION NORMALIZATION = 1.0000000000

ONE ELECTRON ENERGY = -122.4860943677

TWO ELECTRON ENERGY = 37.8022625716
NUCLEAR REPULSION ENERGY = 9.0978720399
------------------

TOTAL ENERGY = -75.5859597562

ELECTRON-ELECTRON POTENTIAL ENERGY = 37.8022625716

NUCLEUS-ELECTRON POTENTIAL ENERGY = -197.9110225200

NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.0978720399

------------------

.
TOTAL POTENTIAL ENERGY = -151.0108879085

.
TOTAL KINETIC ENERGY = 75.4249281523

VIRIAL RATIO (V/T) = 2.0021349918

:
------------------

MOLECULAR ORBITALS

------------------

1 2 3 4 5

-20.4272 -1.3210 -0.6855 -0.5298 -0.4772

A A A A A
1 O 1 S 0.983223 -0.229780 -0.000001 0.085751 0.000000

2 O 1 S 0.095771 0.218019 0.000001 -0.079986 0.000000

3 O 1 X 0.000000 -0.000003 0.395889 -0.000006 0.000000

4 O 1 Y 0.003437 0.079195 0.000004 0.444512 0.000000

5 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.521045

6 O 1 S -0.037690 0.709708 0.000005 -0.393881 0.000000

7 O 1 X 0.000000 -0.000002 0.369684 -0.000006 0.000000

8 O 1 Y -0.006430 0.089879 0.000004 0.514903 0.000000

9 O 1 Z 0.000000 0.000000 0.000000 0.000000 0.632336

10 H 2 S 0.002459 0.114989 0.232280 0.127733 0.000000

11 H 2 S 0.006867 0.020494 0.182082 0.107116 0.000000

12 H 3 S 0.002459 0.114992 -0.232282 0.127731 0.000000

13 H 3 S 0.006868 0.020493 -0.182080 0.107112 0.000000

- (MULLIKEN ATOMIC POPULA-

TION IN EACH MOLECULAR ORBITAL POPULATIONS IN
EACH AO);
83
 - (TOTAL MULLIKEN AND
LOWDIN ATOMIC POPULATIONS);
- (BOND ORDER AND VALENCE
ANALYSIS);
- (ELECTROSTATIC MOMENTS)

4. v3d ViewMol3D

. v3d

ViewMol3D .gms, , v3d voda.gms.

.
.

Zoom+ Zoom-

. Perspective, No Atoms, LoQuality, HiQual-

ity, Bonds, AtNums . -

GetLen, GetAng GetDiA -

,

84

.
(
).
SaveBMP SavePOV -
.

5. 3

( , -

).

.

1

1. x exp x
dx

2. ?

3. (-

d2

), L L , L 2 .
dx

4. ,

31 ( x ) 22 ( x ) .

5. ,

6. 1 (x ) 32 ( x ) 24 ( x ) -

3 2 4i

7. .
6

- ?

1 3 5 7 3 2 4i

8. A , .

2 4 6 8 5 6
++.

85
 3
1. , -
L L ?
2. r, -
n r n 1e Zr , 0 < r < .

3. -

3 / 21 ( x ) 3 / 23 (x ) .

4. (x ) cos mx ?

.
5.

.
=0,1 . ,

1. 2, , -

exp(im) .

2. (),

( ) ,

k .

3.

( ), -

exp(im) , m .

4. , -

5. ,

i i
C1 exp( p x x ) C2 exp( p x ' x ) px.

86
 5
1. 0 =
17193 -1. FEMO, n -
.
2.
HI (0 = 2309,5 -1).

3. . -

n+1,n

n n = .

4. -

1().

.
5. n n(, ) -

.
.

1. E0- -

3 0 0

0 2 0

0 0 2

0,2 0,1 0,1

0,1 0,1 0,3 .

0,1 0,3 0,1

-.

2.

3.

r12 exp[ a (r1 r2 )] . .

4. , i = j, -

, .. Kii = Jii.
5.
.
87
 7
1. -
.
2. -
.
3. - -

4. 1s -

34
E 2 .

.
1s- . ( ..

.
)?

1. .

2.

3. :

, -

. ,

4. . -

5. () .

6. -

7. ?

8. -

?
9. ? -
. .
88
 10. . ?
11. .
. -
.
12. . -
. .

13. -

14. . -

- (,

, .)

.
15. -

.
.

16. .

.

17. - .

--.

18. . .

19.

20. - -

, , Li, +, Li2, .

. .

1. . -

. .

2. .

. .

3. -
.

89
 4. . .
.
5. . 5 6
.
6. .
. .

7. . -

. .

8. . -

. .

9. -

.
.

.
.

10. (-

).

11. .

12. .

13. . .

14. .

15. .

16. . -

. .

17. . -

. .

18. . -

19. . -

20. .

. () -

21. .
.

90
 22. : -
.
23. .
.
24. .
. . -

25. .

26. . -

.
27. . .

.
28. .

29. -

: .

30. . -

31. .

32. -.

33. .

34. . .

35. . -

36. . .

37. .

38. -

39.

40. , (- -

). . -
.

91
 41. -.
-.
42. -
. ab initio .
43. -.
. .

44. -

. . .

45. . -

46. -

.
-.

.
47. .

. .

48. .

.

49. .

( ) .

50. -

. .

51. f4 .

().

. .

52. .

53. -. -

, .

54.

() .

55.

(). . .

. -
.

92
 56. --.
57. (). -
. .
58.
(, (), ).
59. , .

60. . ,

61. .

.
1. ., . . .,

1979.

2. . : . ., 1977.

3. . . ., 1965.

4. .. .

., 1980.

5. .., .. . .,

1999.

6. .., .., .. -

. ., 1986.

7. . . ., 1985.

8. ..

., 2001.

9. . . ., 1990.

93
 1

c, n -
u u ( x ), v v( x ), w w ( x ) - ,

1. c' 0

2. (cu ' ) cu

3. (u v w )' u ' v' w '

4. (uv)' u ' v v' u

.

u u ' v v' u

.
5. , (v 0)

v v2

6. u n nu n 1u n



7. x n nx n 1

8. (sin x )' cos x

9. (cos x )' sin x

10. a x a x ln a

11. e x e x

1
12. ln x

1. afdx a fdx

2. [af b c ...]dx a f dx b dx c dx ...

d
3. f dx f
dx

94
 '
4. f dx f
' '
5. f dx f f dx ( )
( n 1)
f dx f ( n ) 'f ( n 1) ''f ( n 2) ... (1) n ( n )f
6.
(1) n 1 (n 1)f dx

'

7. f (x )dx f [( y)] ( y)dy , ( x ( y)) , ( )

8. cos xdx sin x

9. sin xdx cos x

.
10. tgxdx ln cos x

.

2 1 1

11. sin xdx sin 2x x

4 2
1 1
12. cos2 xdx sin 2 x x

4 2

1 2

13. sin x cos xdx sin x

n 1
f ' dx

n (f )
14. (f ) f ' dx , n= -1 f ln f

n 1

(af b)n 1

15. (af b)n f 'dx

a (n 1)

fdx dx dx

16. n
n 1

(f ) (f ) (f ) n

n ax n!
17. x e dx

a n 1

95
 2

h k
,
-

, -

( h k-

CH3 CH3 0 0,5 1

N=C

N 1 0,4 1
()

.
CN:

.
N: 2 1,0 0,9

()

C=N+

N+ 1 2,0 1
( )
O=C

(, , 1 1,2 2,0

O: 2 2,0 0,9

(, )

S=C

S 1 0,4 1

()

S
S: 2 3,0 0,7

()

FC

F: 2 3,0 0,7

()

ClC

Cl: 2 2,0 0,4

()

BrC
Br: 2 1,5 0,3

()

IC

I: 2 1,3 0,25
()

96
 3

(..)
-

..
me 0,9109534 10-30 1

1,6726485 10-27

Mp 1836,15

Mn 1,6749543 10-27 1838,68

2
0,52917706 10-10

a0 1
m ee 2

.
.
- e2

- 4,8509477 10-18 1/2

a0

c
299792458 / 137,036

6,626176 10-34

h 1

1,0545887 10-34 1/2

1,6021892 10-19

e 1

eh
M

4m e 9,274 10-24 -1 1/4

- R 8,31441 /()

NA 6,6022045 1023 -1

R 1,380662 10-23 /
k
NA

97

5

-1 / 1 ..

11 15 13
1 1 6,241510 5,034010 1,439310 2,29371010
110-7

1 1,602210-12 1 8065,6 23,061 3,674910-2
1,602210-19

1 -1 1,986510 -16
1,239810 -4
1 -3
4,556310-8
1,986510-23
2,859210

.
-14 -2
1 / 6,947710 4,336310 349,75 1 1,593610-3
6,947710-21

.
1 .. 4,359810-11 27,212 219474,6 627,524,359810-18
1

1 110-7 6,244411018 5,0341022 1,43931020 2,29371017
1

, ~0 -1 , k10-5

H2 4401,2 5,7510

1
H2H 3813,2 5,7543

2
H2 3115,5 5,7588

HF 4138,5 9,6613

HCl 2990,6 5,1631

HBr 2649,7 4,1286

HI 2309,5 3,1454

CO 2169,7 19,0285

NO 1904,0 15,9530

O2 1580,2 11,7158

F2 2358,6 22,9478

98




 7

,

,

, (lg )

1 2 3 4 5

0 255 (2,3)

CH3

.
0,37 262 (2,4)

.



<0,2

CH3

- 0,62

CH3

CH3

- 0,34

CH3

CH3

- 0

H3C

0 275 (3,7)

0 260 (2,9)

99

1 2 3 4 5
0 235 (4,2)
Cl
1,69

1,40

Cl
-

2,16

.
Cl

.
Cl

-
1,48

Cl
CH3

Cl

- 1,56

H3C Cl

- 1,8

Cl

- 2,19

H3C

CH2Cl

1,85

Cl

-
1,50

Cl
-
1,65

100

1 2 3 4 5
Cl
1,2- Cl
2,47

O

CH3

2,85

H3C

O 0,42

.
CH O
3,6
O

.
OH

1,40 271 (3,3) 10,00


O

CH
3,0

OH

232 (4,1)

C O 1,0 4,18
275 (3,0)

OH

CH2
1,71

OH

CH3

- 1,41 272 (3,3) 10,29

HO CH3
- 1,54 272 (3,3) 10,09

101

1 2 3 4 5
CH3
- 1,57 280 (3,3) 10,26
HO
OH

- 1,0 290 (3,7) 9,85

OH
270 (3,7)

- 1,3 9,63

330 (3,4)

.
250 (4,3)

.
2,5
340 (2,2)

NH2 CH3 1,32 10,62
NH NH2

1,7 7,87

H3C

CH2 NH2

0,99 10,67

H3C

NH CH3
1,02 10,71

H3C

NH2

1,94 10,06

H2N

H3C

N CH3 0,65 9,80

H3C

NH 1,8 -0,27

1,20 250 (3,2) 5,23

N
N- N CH3 1,92

102

1 2 3 4 5
NH2
233 (3,9)
1,48 4,58
284 (3,3)
-
1,72 260 (3,3) 5,97

() N CH3

CH3

-
2,30 260 (303) 5,68

NH2
-

.
1,5

.
NH2

NH2

-
1,70

NH2

H2N

1,46

NH2

NH2

NH

1,7 5,21

NH2
234 (3,9)

- 1,58 4,39

287 (3,2)

CH3

NH2

235 (4,0)

- 1,43 4,69
287 (3,3)

CH3

H2N
- 1,27 5,12
CH3

103

1 2 3 4 5
CH3
N- NH
1,61 4,85

2,05

NH

C2H5

NH
N- 1,68

.
CH3

.

N,N- N 250 (4,1)
1,58 5,15

CH3
295 (3,8)

2,16 270 (3,5) 4,94

N
2,54 265 (3,6) 4,56

N
0

1,3 0,9

NH

NH
1,79

NH

250 (5,0)
1,95 5,60
N 355 (4,0)

104

1 2 3 4 5

N
0,26

S 0,55 230 (3,8)

SH
234 (4,0)

1,33 9,43
280 (2,9)

.
.
O

O 1,23

- O 5,05 7,15

HO

- N

O 6,17 1,02

H2N

- N

O 3,66

CH3

- O
4,44

CH3

105


3
... 4
...12
Meo ...19

athcad.. 26

1.

.29

...36

.
() ....39

.
2.

45

Hyperhem50

3.

HyperChem.

.53

4.

...62

.63

5.

PC GAMESS. - -

ab initio 66

85

88

89

...93

.94

106


6084 1/16. . Times.

. . . . .-..

150.

410012, , . . , 113

107