QUANTUM-CHEMICAL CALCULATION OF CORRELATION DIAGRAM STATES IN THE PHOTODISSOCIATION REACTION ClO –-ANION

Abstract

Potential energy curves of the ground and few excited states of ClO–-anion during destruction reaction, which correlate with lowed dissociation limits are obtained on the base calculations results by ab initio method in the TZV basis. The singlet — triplet nonadiabatic transition with dissociation ground X1Σ+ state to lowed limit O(3P) + Cl-(1S) is predicted on the base calculations results. The ground singlet X1Σ+ state has predissociative and metastable character for the upper vibrational levels.

Keywords

• синглет-триплетний перехід, спін-орбітальна взаємодія, фотодисоціація, коливально-збуджені рівні