-
2
-
-
0242346088
-
-
and references therein
-
M.R. Michels, T.G. Enright, M.R. Tomney, C.C. Pye and W.W. Rudolph, Can. J. Anal. Sci. Spectrosc., 48, 64 (2003) and references therein.
-
(2003)
Can. J. Anal. Sci. Spectrosc.
, vol.48
, pp. 64
-
-
Michels, M.R.1
Enright, T.G.2
Tomney, M.R.3
Pye, C.C.4
Rudolph, W.W.5
-
4
-
-
14944339431
-
-
Ph. D. Thesis (in German), Technical University of Dresden, Dresden, East Germany
-
W. Rudolph, Ph. D. Thesis (in German), Technical University of Dresden, Dresden, East Germany, 1986.
-
(1986)
-
-
Rudolph, W.1
-
9
-
-
0004133516
-
-
Gaussian, Inc., Pittsburgh PA
-
Gaussian 98, Revision A.9, M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle and J.A. Pople, Gaussian, Inc., Pittsburgh PA, 1998.
-
(1998)
Gaussian 98, Revision A.9
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Zakrzewski, V.G.7
Montgomery Jr., J.A.8
Stratmann, R.E.9
Burant, J.C.10
Dapprich, S.11
Millam, J.M.12
Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
Farkas, O.16
Tomasi, J.17
Barone, V.18
Cossi, M.19
Cammi, R.20
Mennucci, B.21
Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Malick, D.K.30
Rabuck, A.D.31
Raghavachari, K.32
Foresman, J.B.33
Cioslowski, J.34
Ortiz, J.V.35
Baboul, A.G.36
Stefanov, B.B.37
Liu, G.38
Liashenko, A.39
Piskorz, P.40
Komaromi, I.41
Gomperts, R.42
Martin, R.L.43
Fox, D.J.44
Keith, T.45
Al-Laham, M.A.46
Peng, C.Y.47
Nanayakkara, A.48
Challacombe, M.49
Gill, P.M.W.50
Johnson, B.51
Chen, W.52
Wong, M.W.53
Andres, J.L.54
Gonzalez, C.55
Head-Gordon, M.56
Replogle, E.S.57
Pople, J.A.58
more..
-
10
-
-
0347170005
-
-
C-F 6-31G: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys., 56, 2257 (1972); H, C-F polarization functions: P.C. Hariharan and J. A. Pople, Theor. Chim. Acta (Berlin), 28, 213 (1973); Li-B: J.D. Dill and J.A. Pople, J. Chem. Phys., 62, 2921 (1975); Na-Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. Defrees and J.A. Pople, J. Chem. Phys., 77, 3654 (1982).
-
(1972)
J. Chem. Phys.
, vol.56
, pp. 2257
-
-
Hehre, W.J.1
Ditchfield, R.2
Pople, J.A.3
-
11
-
-
33748545144
-
-
C-F 6-31G: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys., 56, 2257 (1972); H, C-F polarization functions: P.C. Hariharan and J. A. Pople, Theor. Chim. Acta (Berlin), 28, 213 (1973); Li-B: J.D. Dill and J.A. Pople, J. Chem. Phys., 62, 2921 (1975); Na-Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. Defrees and J.A. Pople, J. Chem. Phys., 77, 3654 (1982).
-
(1973)
Theor. Chim. Acta (Berlin)
, vol.28
, pp. 213
-
-
Hariharan, P.C.1
Pople, J.A.2
-
12
-
-
33751054402
-
-
C-F 6-31G: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys., 56, 2257 (1972); H, C-F polarization functions: P.C. Hariharan and J. A. Pople, Theor. Chim. Acta (Berlin), 28, 213 (1973); Li-B: J.D. Dill and J.A. Pople, J. Chem. Phys., 62, 2921 (1975); Na-Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. Defrees and J.A. Pople, J. Chem. Phys., 77, 3654 (1982).
-
(1975)
J. Chem. Phys.
, vol.62
, pp. 2921
-
-
Dill, J.D.1
Pople, J.A.2
-
13
-
-
33645949559
-
-
C-F 6-31G: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys., 56, 2257 (1972); H, C-F polarization functions: P.C. Hariharan and J. A. Pople, Theor. Chim. Acta (Berlin), 28, 213 (1973); Li-B: J.D. Dill and J.A. Pople, J. Chem. Phys., 62, 2921 (1975); Na-Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. Defrees and J.A. Pople, J. Chem. Phys., 77, 3654 (1982).
-
(1982)
J. Chem. Phys.
, vol.77
, pp. 3654
-
-
Francl, M.M.1
Pietro, W.J.2
Hehre, W.J.3
Binkley, J.S.4
Gordon, M.S.5
Defrees, D.J.6
Pople, J.A.7
-
14
-
-
84986468715
-
-
H, Li-F diffuse: T. Clark, J. Chandrasekhar, G.W. Spitznagel and P.V.R. Schleyer, J. Comput. Chem., 4, 294 (1983); Na-Cl diffuse: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. Phys., 80, 3265 (1984).
-
(1983)
J. Comput. Chem.
, vol.4
, pp. 294
-
-
Clark, T.1
Chandrasekhar, J.2
Spitznagel, G.W.3
Schleyer, P.V.R.4
-
15
-
-
36549091139
-
-
H, Li-F diffuse: T. Clark, J. Chandrasekhar, G.W. Spitznagel and P.V.R. Schleyer, J. Comput. Chem., 4, 294 (1983); Na-Cl diffuse: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. Phys., 80, 3265 (1984).
-
(1984)
J. Chem. Phys.
, vol.80
, pp. 3265
-
-
Frisch, M.J.1
Pople, J.A.2
Binkley, J.S.3
-
22
-
-
0000865277
-
-
J.R. Rustad, D.A. Dixon, J.D. Kubicki and A.R. Felmy, J. Phys. Chem. A, 104, 4051 (2000).
-
(2000)
J. Phys. Chem. a
, vol.104
, pp. 4051
-
-
Rustad, J.R.1
Dixon, D.A.2
Kubicki, J.D.3
Felmy, A.R.4
|