Sfoglia per Autore
Azoxycompounds and oxadiaziridines. An ab initio study of the ring closure reactions and of the cis-trans isomerizations.
1977-01-01 Cimiraglia, R; Persico, Maurizio; Tomasi, Iacopo
The cis-trans thermal and photochemical interconversion mechanisms in the diimide N-oxide. A comparison of the results obtainable with different ab initio calculation techniques.
1977-01-01 Cimiraglia, R; Persico, Maurizio; Tomasi, Iacopo
On the direct calculation of the time evolution of excited molecular states in the presence of non adiabatic interactions.
1978-01-01 Cimiraglia, R; Persico, Maurizio; Tomasi, Iacopo
Alternative paths in the ring opening of oxadiaziridine: the diimide N-oxide versus the oxodiimide rearrangement.
1978-01-01 Cimiraglia, R; Persico, Maurizio; Tomasi, Iacopo
Comments on the diabatic representation.
1979-01-01 Cimiraglia, R; Persico, Maurizio
Torsional barriers and the electronic spectrum of nitrosomethane.
1979-01-01 Cimiraglia, R; Persico, Maurizio; Tomasi, Iacopo
The theoretical study of predissociation in diatomics. The case of the O2 B'3Sigma-u state.
1979-01-01 R., Cimiraglia; Persico, Maurizio; Tomasi, Iacopo
The role of nonadiabatic coupling and sudden polarization in the photoisomerization of olefins.
1980-01-01 Persico, Maurizio
Roto-electronic and spin-orbit couplings in the predissociation of HNO. A theoretical calculation.
1980-01-01 Cimiraglia, R; Persico, Maurizio; Tomasi, Iacopo
The evaluation of nonadiabatic matrix elements. A comparison of different approximations applied to LiH X-A 1Sigma+.
1980-01-01 Cimiraglia, R; Persico, Maurizio; Tomasi, Iacopo
On the A 1Sigma+-1Pi transition in BH: Lambda-doubling and vibrational structure ab initio calculations.
1981-01-01 Cimiraglia, R; Persico, Maurizio
Stereochemical effects in the quenching of Na*(3 2P) by CO: crossed beam experiment and ab initio CI potential energy
1982-01-01 Reiland, W; Tittes H., U; Hertel I., V; Persico, Maurizio; Bonacic Koutecký, V.
Geometrical relaxation in the excited singlet states of propylene.
1982-01-01 Bonacic Koutecký, V; Pogliani, L; Persico, Maurizio; Koutecký, J.
Nonadiabatic coupling between low lying singlet states of geometrically relaxed olefins; ethylene and propylene.
1982-01-01 Persico, Maurizio; Bonacic Koutecký, V.
A CI study of geometrical relaxation in the excited states of butadiene: energy surfaces and properties for simultaneous torsion and elongation of one double bond.
1982-01-01 Bonacic Koutecký, V; Persico, Maurizio; Döhnert, D; Sevin, A.
Avoided crossing of molecular excited states and photochemistry: butadiene and unprotonated Schiff base.
1983-01-01 Bonacic Koutecký, V; Persico, Maurizio
CI study of geometrical relaxation in the ground and excited singlet and triplet states of unprotonated Schiff bases: allylideneimine and formaldimine.
1983-01-01 Bonacic Koutecký, V; Persico, Maurizio
Electron correlation and relative energetic characteristics of complex hydrides of light elements. Part I: beryllohydrides.
1984-01-01 Cimiraglia, R; Persico, Maurizio; Tomasi, Iacopo; Charkin, O. P.
An evaluation of solvent effects on isomerization mechanisms in diimide and methylenimine.
1984-01-01 Persico, Maurizio; Tomasi, Iacopo
The determination of radial nonadiabatic coupling: HeNe++ as a case study.
1984-01-01 Bacchus Montabonel M., C; Cimiraglia, R; Persico, Maurizio
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