-
8
-
-
0001371139
-
-
Gillespie, R. J.; Nyholm, R. S. Q. Rev. Chem. Soc. 1957, 11, 239; Prog. Stereochem. 1958, 2, 261.
-
(1957)
Rev. Chem. Soc.
, vol.11
, pp. 239
-
-
Gillespie, R.J.1
Nyholm, R.S.Q.2
-
9
-
-
13544254919
-
-
Gillespie, R. J.; Nyholm, R. S. Q. Rev. Chem. Soc. 1957, 11, 239; Prog. Stereochem. 1958, 2, 261.
-
(1958)
Prog. Stereochem.
, vol.2
, pp. 261
-
-
-
11
-
-
33749113333
-
-
Gillespie, R. J.; Robinson, E. A. Angew. Chem., Int. Ed. Engl. 1996, 35, 495.
-
(1996)
Angew. Chem., Int. Ed. Engl.
, vol.35
, pp. 495
-
-
Gillespie, R.J.1
Robinson, E.A.2
-
15
-
-
33748380919
-
-
Bader, R. F. W.; Johnson, S.; Tang, T.-H.; Popelier, P. L. A. J. Phys. Chem. 1996, 100, 15398.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 15398
-
-
Bader, R.F.W.1
Johnson, S.2
Tang, T.-H.3
Popelier, P.L.A.4
-
16
-
-
0347858842
-
-
Bader, R. F. W.; MacDougall, P. J.; Lau, C. D. H. J. Am. Chem. Soc. 1984, 106, 1594. Bader, R. F. W.; Gillespie, R. J.; MacDougall, P. J. J. Am. Chem. Soc. 1988, 110, 7329.
-
(1984)
J. Am. Chem. Soc.
, vol.106
, pp. 1594
-
-
Bader, R.F.W.1
MacDougall, P.J.2
Lau, C.D.H.3
-
17
-
-
33845278207
-
-
Bader, R. F. W.; MacDougall, P. J.; Lau, C. D. H. J. Am. Chem. Soc. 1984, 106, 1594. Bader, R. F. W.; Gillespie, R. J.; MacDougall, P. J. J. Am. Chem. Soc. 1988, 110, 7329.
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 7329
-
-
Bader, R.F.W.1
Gillespie, R.J.2
MacDougall, P.J.3
-
19
-
-
85034296151
-
-
note
-
16 that is based upon orbital representations of the kinetic energy.
-
-
-
-
22
-
-
85034278579
-
-
note
-
It is worth noting that the quantum mechanical equation of motion for the expectation value of an observable for an open system, that is, an atom in a molecule, requires that the atom be bounded in real space, a requirement that precludes the use of any orbital basis in the definition of atomic populations or other properties. An atomic population, for example, is the expectation value of the number operator averaged over the atomic basin.
-
-
-
-
23
-
-
0010922186
-
-
Gaussian, Inc.: Pittsburgh, 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. A.; Petersson, J. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Forseman, nJ. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. M.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. GAUSSIAN 94 (Revision B3); Gaussian, Inc.: Pittsburgh, PA, 1995.
-
(1995)
GAUSSIAN 94 (Revision B3)
-
-
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.A.8
Petersson, J.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Forseman, N.J.B.15
Cioslowski, 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.M.23
Andres, J.L.24
Replogle, E.S.25
Gomperts, R.26
Martin, R.L.27
Fox, D.J.28
Binkley, J.S.29
Defrees, D.J.30
Baker, J.31
Stewart, J.P.32
Head-Gordon, M.33
Gonzalez, C.34
Pople, J.A.35
more..
-
25
-
-
0000687340
-
-
Gillespie, R. J.; Bytheway, I.; Tang, T.-H.; Bader, R. F. W. Inorg. Chem. 1996, 35, 3954.
-
(1996)
Inorg. Chem.
, vol.35
, pp. 3954
-
-
Gillespie, R.J.1
Bytheway, I.2
Tang, T.-H.3
Bader, R.F.W.4
-
28
-
-
84987143395
-
-
Tal, Y.; Bader, R. F. W. Int. J. Quantum Chem., Quantum Chem. Symp. 1978, 12, 153.
-
(1978)
Int. J. Quantum Chem., Quantum Chem. Symp.
, vol.12
, pp. 153
-
-
Tal, Y.1
Bader, R.F.W.2
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