-
4
-
-
0003832736
-
-
Bjørseth A. (Ed), Marcel Dekker Inc., New York
-
In: Bjørseth A. (Ed). Handbook of Polycyclic Aromatic Hydrocarbons vol. 1 (1983), Marcel Dekker Inc., New York
-
(1983)
Handbook of Polycyclic Aromatic Hydrocarbons
, vol.1
-
-
-
16
-
-
33747117421
-
-
See also:
-
-
-
-
20
-
-
33747146191
-
-
L.D. Betowski, M. Enlow, L. Riddick, D.H. Aue, J. Phys. Chem. A (to be published).
-
-
-
-
23
-
-
0141704726
-
-
Gaussian Inc., Pittsburgh, PA
-
Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery Jr. J.A., Vreven T., Kudin K.N., Burant J.C., Millam J.M., Iyengar S.S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G.A., Nakatsuji H., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M., Li X., Knox J.E., Hratchian H.P., Cross J.B., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Ayala P.Y., Morokuma K., Voth G.A., Salvador P., Dannenberg J.J., Zakrzewski V.G., Dapprich S., Daniels A.D., Strain M.C., Farkas O., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Ortiz J.V., Cui Q., Baboul A.G., Clifford S., Cioslowski J., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Gonzalez C., and Pople J.A. Gaussian 03, Revision C.02 (2003), Gaussian Inc., Pittsburgh, PA
-
(2003)
Gaussian 03, Revision C.02
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Montgomery Jr., J.A.7
Vreven, T.8
Kudin, K.N.9
Burant, J.C.10
Millam, J.M.11
Iyengar, S.S.12
Tomasi, J.13
Barone, V.14
Mennucci, B.15
Cossi, M.16
Scalmani, G.17
Rega, N.18
Petersson, G.A.19
Nakatsuji, H.20
Hada, M.21
Ehara, M.22
Toyota, K.23
Fukuda, R.24
Hasegawa, J.25
Ishida, M.26
Nakajima, T.27
Honda, Y.28
Kitao, O.29
Nakai, H.30
Klene, M.31
Li, X.32
Knox, J.E.33
Hratchian, H.P.34
Cross, J.B.35
Adamo, C.36
Jaramillo, J.37
Gomperts, R.38
Stratmann, R.E.39
Yazyev, O.40
Austin, A.J.41
Cammi, R.42
Pomelli, C.43
Ochterski, J.W.44
Ayala, P.Y.45
Morokuma, K.46
Voth, G.A.47
Salvador, P.48
Dannenberg, J.J.49
Zakrzewski, V.G.50
Dapprich, S.51
Daniels, A.D.52
Strain, M.C.53
Farkas, O.54
Malick, D.K.55
Rabuck, A.D.56
Raghavachari, K.57
Foresman, J.B.58
Ortiz, J.V.59
Cui, Q.60
Baboul, A.G.61
Clifford, S.62
Cioslowski, J.63
Stefanov, B.B.64
Liu, G.65
Liashenko, A.66
Piskorz, P.67
Komaromi, I.68
Martin, R.L.69
Fox, D.J.70
Keith, T.71
Al-Laham, M.A.72
Peng, C.Y.73
Nanayakkara, A.74
Challacombe, M.75
Gill, P.M.W.76
Johnson, B.77
Chen, W.78
Wong, M.W.79
Gonzalez, C.80
Pople, J.A.81
more..
-
25
-
-
33747147214
-
-
D.H. Aue, J. Caras, M. Guidoni (to be published)
-
-
-
-
26
-
-
33747128994
-
-
We have evaluated optimium scale factors for numerous PAH's and their anions and find that the DFT scale factors differ with basis set between 0.96 for the B3LYP/4-31G or 6-31G(d) levels to 0.97 for the B3LYP/6-311G(d,p) level. For thermal terms and entropies, such variation has little effect. For zero-point energies, the 0.99 scale factor fits experimental zero-point energies for unsaturated hydrocarbons reasonably well.
-
-
-
-
34
-
-
0023400688
-
-
Pappin A.J., Tytko A.P., Bartle K.D., Taylor N., and Mills D.G. Fuel 66 (1987) 1050
-
(1987)
Fuel
, vol.66
, pp. 1050
-
-
Pappin, A.J.1
Tytko, A.P.2
Bartle, K.D.3
Taylor, N.4
Mills, D.G.5
-
36
-
-
0242333999
-
-
Ervin K.M., Anusiewicz I., Skurski P., Simons J., and Lineberger W.C. J. Phys. Chem. A 107 (2003) 8521
-
(2003)
J. Phys. Chem. A
, vol.107
, pp. 8521
-
-
Ervin, K.M.1
Anusiewicz, I.2
Skurski, P.3
Simons, J.4
Lineberger, W.C.5
-
38
-
-
33747136342
-
-
NIST Standard Reference Database Number 69, March 1998 Release, Negative Ion Energetics data compiled by J.E. Bartmess (http://www.webbook.nist.gov/chemistry/).
-
-
-
-
46
-
-
0001659982
-
-
Tobita S., Meinke M., Illenberger E., Christophorou L.G., Baumgärtel H., and Leach S. Chem. Phys. 161 (1992) 501
-
(1992)
Chem. Phys.
, vol.161
, pp. 501
-
-
Tobita, S.1
Meinke, M.2
Illenberger, E.3
Christophorou, L.G.4
Baumgärtel, H.5
Leach, S.6
|