-
-
-
-
1960 .
54
-
-
..
.
-
: FCI, CIS ROHF, D-,
,
.., .., ..
HOO—N=N—OOH
N2 .
- DFT
:
(DFT), 2,
N2,
, HOO—N=N—OOH,
.., .., ..,
.., ..
-
-
O--2-
: -, ,
- , ,
--(Z)/--(E)-
Zhang H.-M., Wan X.
Investigation of the EPR parameters
and local structure of the rhombic Cu2+ center
in zinc fluoride
Keywords: electron paramagnetic resonance,
defect structure, Cu2+, ZnF2
34
25
17
7
- 6
1, 2013
-
-
2013
Стр.1
Xia Q.Y., Ma D.X., Li D.J., Zhao W.W.
Theoretical study on the structures and properties
of (Br2AlN3)n (n = 1–4) clusters
Keywords: (Br2AlN3)n (n = 1–4) clusters,
density functional theory (DFT), structural feature, IR spectra,
thermodynamic properties
Matczak P.
Structural, electronic, and vibrational properties of
acetylene on Pd(100) doped with Sn or Pb:
A DFT cluster model study
Keywords: acetylene adsorption, Pd–Sn catalyst, Pd–Pb catalyst, DFT
.., .., ..,
..
1v 5v:
C5v
: , ,
,
, ,
,
, ,
- .., .., ..,
.., ..
-
Li2–2xZn2+x(MoO4)3
: - ,
,
..
-
: , , ,
, -, ,
, MPI
..
: ,
, ,
.., ..
h-
: , , ,
, ,
95
82
71
66
57
48
40
Стр.2
-
..
: , ,
,
- .., .., ..
- Na6Sr2[W12O40()2] · 24H2O
: -,
, ,
,
.., .., - ..,
.., -.., ..,
..
Mn(II), Co(II), Ni(II) Cu(II)
: (II),
(II), (II),
(II), 1,3- ,
Xia M., Wei C.-L.
Crystal structure of a new supramolecular
Ni(II) N6-benzylaminopurine compound
Keywords: Ni(II) N6-benzylaminopurine compound,
crystal structure, supramolecule
Ibotomba Singh U., Bhubon Singh R.K., Borah M.J.,
Jasinski J.P., Golen J.A.
Characterization and crystal structure study of a new
Cu(II) complex of pyridine-2,6-dicarboxylic acid and
aniline containing a water cluster
Keywords: pyridine-2,6-dicarboxylate complex, monoclinic,
octahedral, copper(II) complex, water cluster, crystal structure
.., .., ..,
..
(II)
-
: (II),
, ,
.., .., ., ..
(I)
: , (I),
, , ,
, ,
136
130
123
117
111
104
99
Стр.3