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- Elda Rossi, Gian Luigi Bendazzoli, Stefano Evangelisti
- Journal of Computational Chemistry
- 1998

- Muammar El Khatib, Gian Luigi Bendazzoli, +4 authors Celestino Angeli
- The journal of physical chemistry. A
- 2014

The bond nature in beryllium dimer has been theoretically investigated using high-level ab initio methods. A series of ANO basis sets of increasing quality, going from sp to spdf ghi contractions, has been employed, combined with HF, CAS-SCF, CISD, and MRCI calculations with several different active spaces. The quality of these calculations has been checked… (More)

- Muammar El Khatib, Stefano Evangelisti, Thierry Leininger, Gian Luigi Bendazzoli
- Journal of molecular modeling
- 2014

Planar molecular edifices obtained by joining polyacene fragments (polyacene stripes) are investigated at tight-binding (i.e., with a Hückel Hamiltonian) and ab initio level. For this kind of system, it is known that the presence of 60-degree angles between two stripes of the polyacene molecular skeleton induces the formation of singly occupied molecular… (More)

- Muammar El Khatib, Stefano Evangelisti, Thierry Leininger, Gian Luigi Bendazzoli
- Physical chemistry chemical physics : PCCP
- 2012

The electronic structure of planar molecular edifices obtained by joining polyacene fragments (polyacene stripes) is investigated at tight-binding and ab initio levels. It is shown that the presence of 60° angles in the molecular skeleton induces the formation of singly-occupied molecular orbitals, whose combination gives rise to quasi-degenerate electronic… (More)

- Gian Luigi Bendazzoli, Muammar El Khatib, Stefano Evangelisti, Thierry Leininger
- Journal of Computational Chemistry
- 2014

The behavior of the Total Position Spread (TPS) tensor, which is the second moment cumulant of the total position operator, is investigated in the case of a mixed-valence model system. The system consists of two H2 molecules placed at a distance D. If D is larger than about 4 bohr, the singly ionized system shows a mixed-valence character. It is shown that… (More)

- Muammar El Khatib, Oriana Brea, Edoardo Fertitta, Gian Luigi Bendazzoli, Stefano Evangelisti, Thierry Leininger
- The Journal of chemical physics
- 2015

The Total Position Spread (TPS) tensor, defined as the second moment cumulant of the position operator, is a key quantity to describe the mobility of electrons in a molecule or an extended system. In the present investigation, the partition of the TPS tensor according to spin variables is derived and discussed. It is shown that, while the spin-summed TPS… (More)

- Oriana Brea, Muammar El Khatib, Celestino Angeli, Gian Luigi Bendazzoli, Stefano Evangelisti, Thierry Leininger
- Journal of chemical theory and computation
- 2013

The behavior of the Position-Spread Tensor (Λ) in a series of light diatomic molecules (either neutral or negative ions) is investigated at a Full Configuration Interaction level. This tensor, which is the second moment cumulant of the total position operator, is invariant with respect to molecular translations, while its trace is also rotationally… (More)

- Antonio Monari, Gian Luigi Bendazzoli, +5 authors Elda Rossi
- Journal of chemical theory and computation
- 2007

The dispersion interactions of the Ne2 dimer were studied using both the long-range perturbative and supramolecular approaches: for the long-range approach, full CI or string-truncated CI methods were used, while for the supramolecular treatments, the energy curves were computed by using configuration interaction with single and double excitation (CISD),… (More)

- José Miguel Junquera-Hernández, José Sánchez-Marín, Gian Luigi Bendazzoli, Stefano Evangelisti
- The Journal of chemical physics
- 2004

The full configuration interaction (FCI) study of the ground state of the neutral beryllium trimer has been performed using an atomic natural orbitals [3s2p1d] basis set. Both triangular and linear structures have been considered for the Be(3) cluster. The optimal geometry for the equilateral triangle has been calculated. The potential energy cut sections… (More)

- Oriana Brea, Muammar El Khatib, Gian Luigi Bendazzoli, Stefano Evangelisti, Thierry Leininger, Celestino Angeli
- The journal of physical chemistry. A
- 2016

The spin partition (SP) of the total-position spread (TPS) tensor is applied to the case of a few light diatomic molecules at full configuration interaction (FCI) level. It appears that the SP-TPS tensor gives informations that are complementary with respect to the corresponding spin-summed (SS) quantity. The spin-summed total position-spread tensor… (More)