Ab initio study of NO2 Part II: Non-adiabatic coupling between the two lowest 2 A′ states and the construction of a diabatic representationG Hirsch, RJ Buenker, C Petrongolo
Molecular Physics 70 (5), 835-848, 1990
196 * 1990 Nonadiabatic treatment of the intensity distribution in the V –N bands of ethylene C Petrongolo, RJ Buenker, SD Peyerimhoff
The Journal of Chemical Physics 76 (7), 3655-3667, 1982
168 1982 Ab initio study of NO2: Part II: Non-adiabatic coupling between the two lowest 2A′ states and the construction of a diabatic representation G Hirsch, RJ Buenker, C Petrongolo
Molecular Physics 70 (5), 835-848, 1990
155 1990 Theoretical investigations on the solvation process: I. A Simple model for the dimeric water associate R Bonaccorsi, C Petrongolo, E Scrocco, J Tomasi
Theoretica chimica acta 20 (4), 331-342, 1971
135 1971 Current aspects of quantum chemistry RJ Buenker, G Hirsch, SD Peyerimhoff, PJ Bruna, J Römelt, M Bettendorff, ...
Studies in physical and theoretical chemistry 21, 17, 1981
116 1981 Ab initio study of NO2 . V. Nonadiabatic vibronic states and levels of the X̃ 2 A 1 /Ã 2 B 2 conical intersectionE Leonardi, C Petrongolo, G Hirsch, RJ Buenker
The Journal of chemical physics 105 (20), 9051-9067, 1996
103 1996 Nonadiabatic theory of triatomics: General formalism and application to Renner–Teller and conical‐intersection effects C Petrongolo
The Journal of chemical physics 89 (3), 1297-1308, 1988
97 1988 Theoretical prediction of the potential curves for the lowest‐lying states of the C2 + molecular ion C Petrongolo, PJ Bruna, SD Peyerimhoff, RJ Buenker
The Journal of Chemical Physics 74 (8), 4594-4602, 1981
97 1981 SCF Minimal Basis Set Calculations and Exclusive Orbitals for CN− , HCN, N3 − , HN3 , NCO− , and HNCO R Bonaccorsi, C Petrongolo, E Scrocco, J Tomasi
The Journal of Chemical Physics 48 (4), 1500-1508, 1968
94 1968 Diabatic representation of the Ã2A1 [Btilde] 2B2 conical intersection in NH2 C Petrongolo, G Hirsch, RJ Buenker
Molecular Physics 70 (5), 825-834, 1990
93 1990 Quantum wave packet study of nonadiabatic effects in O (1D)+ H2→ OH+ H SK Gray, C Petrongolo, K Drukker, GC Schatz
The Journal of Physical Chemistry A 103 (47), 9448-9459, 1999
91 1999 Analytical potentials from a b i n i t i o computations for the interaction between biomolecules. IV. Water with glycine and serine zwitterions L Carozzo, G Corongiu, C Petrongolo, E Clementi
The Journal of Chemical Physics 68 (3), 787-793, 1978
85 1978 Internal rotation potential energy for the glycine molecule in its zwitterionic and neutral forms. A comparison among several methods P Palla, C Petrongolo, J Tomasi
The Journal of Physical Chemistry 84 (4), 435-442, 1980
64 1980 Nonadiabatic wave packet dynamics of NO 2 on the X̃ 2 A′/Ã 2 A′ conical intersection F Santoro, C Petrongolo
The Journal of chemical physics 110 (9), 4419-4427, 1999
56 1999 Structure-activity relations of phenethylamine. Comparison of quantum mechanical SCF ab initio and semiempirical calculations M Martin, R Carbo, C Petrongolo, J Tomasi
Journal of the American Chemical Society 97 (6), 1338-1347, 1975
56 1975 QUANTUM CHEMICAL STUDY OF ISOLATED AND INTERACTING MOLECULES WITH BIOLOGICAL-ACTIVITY C Petrongolo
GAZZETTA CHIMICA ITALIANA 108 (7-8), 445-478, 1978
52 1978 Nonadiabatic quantum dynamics of C(1 D )+H2 →CH+H: Coupled-channel calculations including Renner-Teller and Coriolis terms P Defazio, B Bussery-Honvault, P Honvault, C Petrongolo
The Journal of chemical physics 135 (11), 114308, 2011
51 2011 Trajectory-Surface-Hopping Study of the Renner−Teller Effect in the N(2 D) + H2 Reaction F Santoro, C Petrongolo, GC Schatz
The Journal of Physical Chemistry A 106 (36), 8276-8284, 2002
50 2002 Renner-Teller quantum dynamics of the P Defazio, C Petrongolo
The Journal of chemical physics 125 (6), 064308, 2006
49 2006 Ab initio study of NO 2. VI. Vibrational and vibronic coupling in the X̃ 2 A 1/Ã 2 B 2 conical intersection up to 16 000 cm− 1 E Leonardi, C Petrongolo
The Journal of chemical physics 106 (24), 10066-10071, 1997
48 1997 