An Open‐Shell Singlet Sn I Diradical and H 2 Splitting

The lowest singlet and triplet States of the oxyallyl diradical.

Oligoacenes: theoretical prediction of open-shell singlet diradical ground states.

A series of oligoacenes from benzene to decacene were studied computationally with DFT and CASSCF methods. In contrast to the common view that acenes are closed-shell systems or may have a triplet ground state, these results offer the first theoretical predictions for the singlet ground state and diradical character for oligoacenes. The nature of the ground states of these molecules arises from...

Non-Singlet Partonic Splitting Functions

We develop a simplified method for obtaining higher orders in the perturbative expansion of the singular term A (αs) /[1−x]+ of non-singlet partonic splitting functions. Our method is based on the calculation of eikonal diagrams. The key point is the observation that the corresponding cross sections exponentiate in the case of two eikonal lines [1, 2, 3], and that the exponent is directly relat...

Didehydrophenanthrenes: structure, singlet-triplet splitting, and aromaticity.

In this work, we explore the geometries, relative stabilities, singlet-triplet (S-T) splittings, and local aromaticities of the 25 possible didehydrophenanthrenes (DDPs) at the BLYP/6-31G(d) level. The main aim is to understand their molecular structure and stability in terms of the electronic structure. To this end, we analyze the changes induced by didehydrogenation in molecular structure and...

Singlet-Triplet Energy Splitting of Divalent Five-Membered Ring NI2C2H2C (M = N,P, As and Sb)

In recent work, thermal energy gaps. AE, it °PUPS gas, Ana; Gibbs free energy gaps, AG.,, between singlet(s) and triplet 0) states of 5.12C3H2C, I m (4 N. P. As and Sb) were calculated and compared with thoseanalogues. MC2113C, (M= CIL N. P. As and Sb) at B3LYIE6-311-NG" level of theory. Our itself showedthat Gibbs free energy gaps. AG, for l uu and 1 p are less than IS and I's, respectively. I...