QUANTUM-MECHANICAL CALCULATIONS ON THE AR++N-2 CHARGE-TRANSFER REACTION

Autor: David C. Clary, David M. Sonnenfroh
Rok vydání: 2016
Předmět:
Popis: Calculations of cross sections for the charge transfer reaction Ar+(2P3/2)+N2(v=0, j) →Ar+N+2(v’=1, j’) are reported for thermal collision energies. A three‐dimensional quantum‐mechanical method is used in which separate rotational close‐coupling calculations are performed for the Ar++N2(v=0)→Ar+N+2(v’=0) and Ar++N2(v=1) →Ar+N+2 (v’=1) channels, and the cross sections for the v=0→v’=1 channel are computed using a coupled channel‐distorted wave Born approximation. Potential energy surfaces and couplings are taken from ab initio data. The predicted rotational product distributions for N+2 (v’=1, j’) agree fairly well with those measured in a molecular beam laser‐induced fluorescence experiment.
Databáze: OpenAIRE