-
2
-
-
54849412636
-
Correlation of Moessbauer isomer's shifts and quadrupole coupling constants with electron configurations for tin, antimony, tellurium, and iodine
-
R.V. Parish 1982 Correlation of Moessbauer isomer's shifts and quadrupole coupling constants with electron configurations for tin, antimony, tellurium, and iodine Coord. Chem. Rev. 42 49 58
-
(1982)
Coord. Chem. Rev.
, vol.42
, pp. 49-58
-
-
Parish, R.V.1
-
3
-
-
2642671818
-
Determination of electronic structure of molecules from nuclear quadrupole effects
-
C.H. Townes B.P. Dailey 1949 Determination of electronic structure of molecules from nuclear quadrupole effects J. Chem. Phys. 17 782 796
-
(1949)
J. Chem. Phys.
, vol.17
, pp. 782-796
-
-
Townes, C.H.1
Dailey, B.P.2
-
5
-
-
0033534030
-
Ab inito study of the bonding and nuclear quadrupole coupling in the Py-ICl complex
-
O.Kh. Poleshchuk J. Koput J. Latosinska B. Nogaj 1999 Ab inito study of the bonding and nuclear quadrupole coupling in the Py-ICl complex J. Mol. Struct. 513 29 34
-
(1999)
J. Mol. Struct.
, vol.513
, pp. 29-34
-
-
Poleshchuk, O.Kh.1
Koput, J.2
Latosinska, J.3
Nogaj, B.4
-
6
-
-
0000189651
-
Density-functional thermochemistry. III. the role of exact exchange
-
A.D. Becke 1993 Density-functional thermochemistry. III. The role of exact exchange J. Chem. Phys. 98 5648 5652
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648-5652
-
-
Becke, A.D.1
-
7
-
-
0345491105
-
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
-
C. Lee W. Yang R.G. Parr 1988 Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Phys. Rev. 37B 785 789
-
(1988)
Phys. Rev.
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
8
-
-
33751157732
-
Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields
-
P.J. Stevens F.J. Devlin C.F. Chablowski M.J. Frisch 1994 Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields J. Phys. Chem. 98 11623 11627
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 11623-11627
-
-
Stevens, P.J.1
Devlin, F.J.2
Chablowski, C.F.3
Frisch, M.J.4
-
9
-
-
0004133516
-
-
Gaussian, Inc. Pittsburg, PA
-
Frisch, M.J., Trucks, G.W., Schlegel, H.B., Gill, P.M.W., Johnson, B.G., Robb, M.A., Cheeseman, J.R., Keith, T., Petersson, G.A., Montgomery, J.A., Raghavachari, K., Al-Laham, M.A., Zakrzewski, V., Ortiz, J.V., Foresman, J.B., Closlowski, J., Stefanov, B.B., Nanayakkara, A., Challacombe, M., Peng, C.Y., Ayala P.Y., Chen, W., Wong, M.W., Andress, J.L., Replogle, E.S., Gomperts, R., Martin, R.L., Fox, D.J., Binkley, J.S., Defress, D.J., Baker, J., Stewart, J.P., Head-Gordon, Gonzales, C., Pople, J.A.: Gaussian 98, Revision A. Gaussian, Inc., Pittsburg, PA (1998)
-
(1998)
Gaussian 98, Revision a
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Robb, M.A.6
Cheeseman, J.R.7
Keith, T.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.13
Ortiz, J.V.14
Foresman, J.B.15
Closlowski, J.16
Stefanov, B.B.17
Nanayakkara, A.18
Challacombe, M.19
Peng, C.Y.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
Andress, J.L.24
Replogle, E.S.25
Gomperts, R.26
Martin, R.L.27
Fox, D.J.28
Binkley, J.S.29
Defress, D.J.30
Baker, J.31
Stewart, J.P.32
Head-Gordon33
Gonzales, C.34
Pople, J.A.35
more..
-
11
-
-
0004066445
-
-
ADF2005.01; Vrije Universitat, Amsterdam.
-
ADF2005.01; SCM, Theoretical Chemistry. Vrije Universitat, Amsterdam. http://www.scm.com (2008)
-
(2008)
Theoretical Chemistry
-
-
-
13
-
-
0034319639
-
Ab initio study of the intra- and intermolecular bonding in AuCl(CO)
-
A. Fortunelli G. Germano 2000 Ab initio study of the intra- and intermolecular bonding in AuCl(CO) J. Phys. Chem., A 104 10834 10841
-
(2000)
J. Phys. Chem., a
, vol.104
, pp. 10834-10841
-
-
Fortunelli, A.1
Germano, G.2
-
17
-
-
0010163977
-
The zero-order regular approximation for relativistic effects: The effect of spin-orbit coupling in closed shell molecules
-
E. van Lenthe J.G. Snijders E.J. Baerends 1996 The zero-order regular approximation for relativistic effects: the effect of spin-orbit coupling in closed shell molecules J. Chem. Phys. 105 6505 6516
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 6505-6516
-
-
Van Lenthe, E.1
Snijders, J.G.2
Baerends, E.J.3
-
19
-
-
0000458921
-
Geometry optimizations in the zero order regular approximation for relativistic effects
-
E. van Lenthe A.E. Ehlers E.J. Baerends 1999 Geometry optimizations in the zero order regular approximation for relativistic effects J. Chem. Phys. 110 8943 8953
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 8943-8953
-
-
Van Lenthe, E.1
Ehlers, A.E.2
Baerends, E.J.3
-
20
-
-
0034275169
-
The pure rotational spectra of AuCl and AuBr
-
C.J. Evans M.C.L. Gerry 2000 The pure rotational spectra of AuCl and AuBr J. Mol. Spectrosc. 203 105 117
-
(2000)
J. Mol. Spectrosc.
, vol.203
, pp. 105-117
-
-
Evans, C.J.1
Gerry, M.C.L.2
-
21
-
-
0034725367
-
Noble gas-metal chemical bonds. Microwave spectra, geometries, and nuclear quadrupole coupling constants of Ar-AuCl and Kr-AuCl
-
C.J. Evans A. Lesarri M.C.L. Gerry 2000 Noble gas-metal chemical bonds. Microwave spectra, geometries, and nuclear quadrupole coupling constants of Ar-AuCl and Kr-AuCl J. Am. Chem. Soc. 122 6100 6105
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 6100-6105
-
-
Evans, C.J.1
Lesarri, A.2
Gerry, M.C.L.3
-
22
-
-
0037060792
-
Microwave spectra, geometries, and hyperfine constants of OCAgX (X = F, Cl, Br)
-
N.R. Walker M.C.L. Gerry 2002 Microwave spectra, geometries, and hyperfine constants of OCAgX (X = F, Cl, Br) Inorg. Chem. 41 1236 1242
-
(2002)
Inorg. Chem.
, vol.41
, pp. 1236-1242
-
-
Walker, N.R.1
Gerry, M.C.L.2
-
24
-
-
0001652955
-
Effect of the atomic core on the nuclear quadrupole coupling
-
R.M. Sternheimer 1954 Effect of the atomic core on the nuclear quadrupole coupling Phys. Rev. 95 736 750
-
(1954)
Phys. Rev.
, vol.95
, pp. 736-750
-
-
Sternheimer, R.M.1
-
25
-
-
0001264603
-
Antimony(V) orbital populations from antimony-121 Moessbauer data
-
L.H. Bowen G.G. Long 1976 Antimony(V) orbital populations from antimony-121 Moessbauer data Inorg. Chem. 15 1039 1044
-
(1976)
Inorg. Chem.
, vol.15
, pp. 1039-1044
-
-
Bowen, L.H.1
Long, G.G.2
-
27
-
-
0034192439
-
Quadrupole coupling constants and isomeric Moessbauer shifts for inorganic compounds and complexes containing elements from period V calculated by ab initio methods
-
O.Kh. Poleshchuk J.N. Latosinska V.G. Yakimov 2000 Quadrupole coupling constants and isomeric Moessbauer shifts for inorganic compounds and complexes containing elements from period V calculated by ab initio methods Phys. Chem. Chem. Phys. 2 1877 1882
-
(2000)
Phys. Chem. Chem. Phys.
, vol.2
, pp. 1877-1882
-
-
Poleshchuk, O.Kh.1
Latosinska, J.N.2
Yakimov, V.G.3
-
29
-
-
0037509929
-
Towards a rigorously defined quantum chemical analysis of the chemical bond in donor-acceptor complexes
-
G. Frenking K. Wichamann 2003 Towards a rigorously defined quantum chemical analysis of the chemical bond in donor-acceptor complexes Coord. Chem. Rev. 238-239 55 82
-
(2003)
Coord. Chem. Rev.
, vol.238-239
, pp. 55-82
-
-
Frenking, G.1
Wichamann, K.2
-
30
-
-
4243585088
-
Chemical reactivity and the concept of charge- and frontier-controlled reactions
-
G. Klopman 1968 Chemical reactivity and the concept of charge- and frontier-controlled reactions J. Am. Chem. Soc. 90 223 234
-
(1968)
J. Am. Chem. Soc.
, vol.90
, pp. 223-234
-
-
Klopman, G.1
|