Prediction of new spin-forbidden transitions in the N molecule-the electric dipole A'Σ → AΣ and magnetic dipole a'Σ ← AΣ transitions.

On the ground of multi-reference configuration interaction calculations with an account of spin-orbit coupling, we have predicted the probability of two unknown spin-forbidden transitions in the spectrum of the N molecule: the electric dipole A'Σ → AΣ emission system and the magnetic dipole a'Σ ← AΣ transition. The radiative lifetime of the lowest A'Σ sublevel is less than a microsecond; the magnetic transition induced by the spin current in the triplet state is predicted with relatively low oscillator strength (f = 10), which still could be detectable.

A comparative study of analytic representations of potential energy curves for O, N, and SO in their ground electronic states.

In this work, a review of six functional forms used to represent potential energy curves (PECs) is presented. The starting point is the Rydberg potential, followed by functions by Hulburt-Hirschfelder, Murrell-Sorbie, Thakkar, Hua and finalizing with the potential for diatomic systems by Aguado and Paniagua. The mathematical behavior of these functions for the short- and long-range regions is discussed.

A theoretical study of energy transfer in Ar(S) + SO( ') collisions: Cross sections and rate coefficients for vibrational transitions.

Vibrational transitions, induced by collisions between rare-gas atoms and molecules, play a key role in many problems of interest in physics and chemistry. A theoretical investigation of the translation-to-vibration (T-V) energy transfer process in argon atom and sulfur dioxide molecule collisions is presented here. For such a purpose, the framework of the quasi-classical trajectory (QCT) methodology was followed over the range of translational energies 2 ≤ E/kcal mol ≤ 100.

A quasi-classical study of energy transfer in collisions of hyperthermal H atoms with SO molecules.

A deep understanding of energy transfer processes in molecular collisions is at central attention in physical chemistry. Particularly vibrational excitation of small molecules colliding with hot light atoms, via a metastable complex formation, has shown to be an efficient manner of enhancing reactivity. A quasi-classical trajectory study of translation-to-vibration energy transfer (T-V ET) in collisions of hyperthermal H(S) atoms with SO(X̃A) molecules is presented here.