-
1
-
-
0000760106
-
-
D. R. Davis, R. P. Lutz, J. D. Roberts, J. Am. Chem. Soc. 1961, 83, 246; M. Barfield, M. Karplus, J. Am. Chem. Soc. 1969, 91, 1.
-
(1961)
J. Am. Chem. Soc.
, vol.83
, pp. 246
-
-
Davis, D.R.1
Lutz, R.P.2
Roberts, J.D.3
-
2
-
-
0142110846
-
-
D. R. Davis, R. P. Lutz, J. D. Roberts, J. Am. Chem. Soc. 1961, 83, 246; M. Barfield, M. Karplus, J. Am. Chem. Soc. 1969, 91, 1.
-
(1969)
J. Am. Chem. Soc.
, vol.91
, pp. 1
-
-
Barfield, M.1
Karplus, M.2
-
5
-
-
0000894446
-
-
b) G. Gemmecker, Angew. Chem. 2000, 112, 1276; Angew. Chem. Int. Ed. 2000, 39, 1224, and references therein;
-
(2000)
Angew. Chem.
, vol.112
, pp. 1276
-
-
Gemmecker, G.1
-
6
-
-
0034599393
-
-
and references therein
-
b) G. Gemmecker, Angew. Chem. 2000, 112, 1276; Angew. Chem. Int. Ed. 2000, 39, 1224, and references therein;
-
(2000)
Angew. Chem. Int. Ed.
, vol.39
, pp. 1224
-
-
-
7
-
-
0001578031
-
-
c) A. Bagno, G. Saielli, G. Scorrano, Angew. Chem. 2001, 113, 2600; Angew. Chem. Int. Ed. 2001, 40, 2532.
-
(2001)
Angew. Chem.
, vol.113
, pp. 2600
-
-
Bagno, A.1
Saielli, G.2
Scorrano, G.3
-
8
-
-
0035796870
-
-
c) A. Bagno, G. Saielli, G. Scorrano, Angew. Chem. 2001, 113, 2600; Angew. Chem. Int. Ed. 2001, 40, 2532.
-
(2001)
Angew. Chem. Int. Ed.
, vol.40
, pp. 2532
-
-
-
9
-
-
0001741543
-
-
a) S. A. Perera, M. Nooijen, R. J. Bartlett, J. Chem. Phys. 1996, 104, 3290:
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 3290
-
-
Perera, S.A.1
Nooijen, M.2
Bartlett, R.J.3
-
10
-
-
0003622715
-
-
(Eds.: J. M. Seminario, P. Politzer), Elsevier, Amsterdam
-
b) V. G. Malkin, O. L. Malkina, L. A. Eriksson, D. R. Salahub in Modern Density Functional Theory: A Tool for Chemistry; Theoretical and Computational Chemistry, Vol. 2 (Eds.: J. M. Seminario, P. Politzer), Elsevier, Amsterdam, 1995.
-
(1995)
Modern Density Functional Theory: A Tool for Chemistry; Theoretical and Computational Chemistry
, vol.2
-
-
Malkin, V.G.1
Malkina, O.L.2
Eriksson, L.A.3
Salahub, D.R.4
-
11
-
-
0035814343
-
-
S. J. Wilkens, W. M. Westler, J. L. Markley, F. Weinhold, J. Am. Chem. Soc. 2001, 123, 12026.
-
(2001)
J. Am. Chem. Soc.
, vol.123
, pp. 12026
-
-
Wilkens, S.J.1
Westler, W.M.2
Markley, J.L.3
Weinhold, F.4
-
14
-
-
0034620780
-
-
H. Benedict, I. G. Shenderovich, O. L. Malkina, V. G. Malkin, G. S, Denisov, N. S. Golubev, H,-H. Limbach, J. Am. Chem. Soc. 2000, 122, 1979.
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 1979
-
-
Benedict, H.1
Shenderovich, I.G.2
Malkina, O.L.3
Malkin, V.G.4
Denisov, G.S.5
Golubev, N.S.6
Limbach, H.-H.7
-
15
-
-
0035979118
-
-
A. L. Esteban, M, P. Galache, E Mora, E, Diez, J. Casanueva, J. San Fabian, V. Barone, J. E. Peralta, R. H. Contrearas, J. Phys. Chem. A 2001, 105, 5298.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 5298
-
-
Esteban, A.L.1
Galache, P.M.2
Mora, E.3
Diez, E.4
Casanueva, J.5
San Fabian, J.6
Barone, V.7
Peralta, J.E.8
Contrearas, R.H.9
-
16
-
-
0141492819
-
-
note
-
Usually only the dominant Fermi-contact term is analyzed. We will follow this line throughout the paper, though all other important terms can be visualized along the same lines.
-
-
-
-
17
-
-
0001749336
-
-
Probably the first attempt to visualize chemical-shift density (as an example of a property density) was made by C. J. Jameson, A. D. Buckingham, J. Chem. Phys. 1980, 73, 5684.
-
(1980)
J. Chem. Phys.
, vol.73
, pp. 5684
-
-
Jameson, C.J.1
Buckingham, A.D.2
-
18
-
-
0141604443
-
-
note
-
11 are unperturbed, single-perturbed (by the first and second perturbations), and bilinear-perturbed wavefunctions, respectively. The corresponding double-perturbed density matrix is easily available in DFPT.
-
-
-
-
19
-
-
36749105693
-
-
J. Kowalewski, A. Laaksonen, B. Roos, P. Siegbahn, J. Chem. Phys. 1979, 71, 2896.
-
(1979)
J. Chem. Phys.
, vol.71
, pp. 2896
-
-
Kowalewski, J.1
Laaksonen, A.2
Roos, B.3
Siegbahn, P.4
-
20
-
-
35448947580
-
-
R. H. Contreras, J. E. Peralta, M. C. Ruiz de Azúa, C. G. Giribet, J. C. Facelli, Annu. Rep. NMR Spectrosc. 2000, 41, 55.
-
(2000)
Annu. Rep. NMR Spectrosc.
, vol.41
, pp. 55
-
-
Contreras, R.H.1
Peralta, J.E.2
Ruiz de Azúa, M.C.3
Giribet, C.G.4
Facelli, J.C.5
-
21
-
-
0141827483
-
-
note
-
-2 au to avoid numerical noise in the calculations.
-
-
-
-
22
-
-
0141492818
-
-
note
-
CED might also be implemented in a coupled perturbed scheme or via response theory. We decided to use a DFPT approach for ease of implementation, and to simultaneously obtain the double-perturbed density.
-
-
-
-
23
-
-
0141716131
-
-
16b
-
[16b]
-
(2002)
ReSpect Program, Version 1.1
-
-
Malkin, V.G.1
Malkina, O.L.2
Reviakine, R.3
Arbuznikov, A.V.4
Kaupp, M.5
Schimmelpfennig, B.6
Malkin, I.7
Helgaker, T.8
Ruud, K.9
-
24
-
-
0003498748
-
-
a) HERMIT is the integral package of Dalton, a molecular electronic structure program, Release 1.2 (2001), written by T. Helgaker, H. J. A. Jensen, P. Jørgensen, J. Olsen, K. Ruud, H. Ågren, A. A. Auer, K. L. Bak, V. Bakken, O. Christiansen, S. Coriani, P. Dahle, E. K. Dalskov, T. Enevoldsen, B. Fernandez, C. Hättig, K. Hald, A. Halkier, H. Heiberg, H. Hettema, D. Jonsson, S. Kirpekar, R. Kobayashi, H. Koch, K. V. Mikkelsen, P. Norman, M. J. Packer, T. B. Pedersen, T. A. Ruden, A. Sanchez, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. O. Sylvester-Hvid, P. R. Taylor, O. Vahtras
-
(2001)
HERMIT is the Integral Package of Dalton, a Molecular Electronic Structure Program, Release 1.2
-
-
Helgaker, T.1
Jensen, H.J.A.2
Jørgensen, P.3
Olsen, J.4
Ruud, K.5
Ågren, H.6
Auer, A.A.7
Bak, K.L.8
Bakken, V.9
Christiansen, O.10
Coriani, S.11
Dahle, P.12
Dalskov, E.K.13
Enevoldsen, T.14
Fernandez, B.15
Hättig, C.16
Hald, K.17
Halkier, A.18
Heiberg, H.19
Hettema, H.20
Jonsson, D.21
Kirpekar, S.22
Kobayashi, R.23
Koch, H.24
Mikkelsen, K.V.25
Norman, P.26
Packer, M.J.27
Pedersen, T.B.28
Ruden, T.A.29
Sanchez, A.30
Saue, T.31
Sauer, S.P.A.32
Schimmelpfennig, B.33
Sylvester-Hvid, K.O.34
Taylor, P.R.35
Vahtras, O.36
more..
-
25
-
-
0003442182
-
-
(Eds.: J. Labanowsky, J. Andzelm), Springer, New York
-
b) D. R. Salahub, R. Fournier, P. Mlynarsky, I. Papai, A. St-Amant, J. Ushio in Density Functional Methods in Chemistry (Eds.: J. Labanowsky, J. Andzelm), Springer, New York, 1991.
-
(1991)
Density Functional Methods in Chemistry
-
-
Salahub, D.R.1
Fournier, R.2
Mlynarsky, P.3
Papai, I.4
St-Amant, A.5
Ushio, J.6
-
27
-
-
5944261746
-
-
b) J. P. Perdew, Phys. Rev. B 1986, 33, 8822; J. P. Perdew, Phys. Rev. B 1986, 34, 7406
-
(1986)
Phys. Rev. B
, vol.33
, pp. 8822
-
-
Perdew, J.P.1
-
28
-
-
4043083704
-
-
b) J. P. Perdew, Phys. Rev. B 1986, 33, 8822; J. P. Perdew, Phys. Rev. B 1986, 34, 7406
-
(1986)
Phys. Rev. B
, vol.34
, pp. 7406
-
-
Perdew, J.P.1
-
29
-
-
0000572756
-
-
(Eds.: P. Diehl, E. Fluck, H. Günther, R. Kosfeld, J. Seelig), Springer, Heidelberg
-
; c) W. Kutzelnigg, U. Fleischer, M. Schindler in NMR-Basic Principles and Progress, Vol. 23 (Eds.: P. Diehl, E. Fluck, H. Günther, R. Kosfeld, J. Seelig), Springer, Heidelberg, 1990, p. 165
-
(1990)
NMR-Basic Principles and Progress
, vol.23
, pp. 165
-
-
Kutzelnigg, W.1
Fleischer, U.2
Schindler, M.3
-
30
-
-
0003594187
-
-
P. Flükiger, H. P. Lüthi, S. Portmann, J. Weber, Swiss Center for Scientific Computing, Manno, Switzerland
-
d) MOLEKEL 4.0, P. Flükiger, H. P. Lüthi, S. Portmann, J. Weber, Swiss Center for Scientific Computing, Manno, Switzerland, 2000.
-
(2000)
MOLEKEL 4.0
-
-
-
33
-
-
0003568280
-
-
(Ed.: G. A. Segal), Plenum, New York
-
The CED coupling (calculated by integration) is equal to 7.4 Hz, which is in good agreement with the experimental value of 7.5 Hz (see D. L. Beveridge in Semiempirical Methods of Electronic Structure Calculations (Ed.: G. A. Segal), Plenum, New York, 1977, p. 163).
-
(1977)
Semiempirical Methods of Electronic Structure Calculations
, pp. 163
-
-
Beveridge, D.L.1
-
35
-
-
0141827482
-
-
See footnote [**]
-
See footnote [**].
-
-
-
|