The H + HeH+ → He + H2+ reaction from the ultra-cold regime to the three-body breakup: exact quantum mechanical integral cross sections and rate constants
被引:51
作者:
De Fazio, Dario
论文数: 0引用数: 0
h-index: 0
机构:
Ist Struttura Mat CNR, I-00016 Rome, ItalyIst Struttura Mat CNR, I-00016 Rome, Italy
POTENTIAL-ENERGY SURFACE;
EARLY UNIVERSE;
REACTIVE SCATTERING;
REACTION DYNAMICS;
HYPERQUANTIZATION ALGORITHM;
QUANTUM CALCULATIONS;
ION CHEMISTRY;
COLLISIONS;
STATE;
MOLECULES;
D O I:
10.1039/c4cp00502c
中图分类号:
O64 [物理化学(理论化学)、化学物理学];
学科分类号:
070304 ;
081704 ;
摘要:
In this work, we present a quantum mechanical scattering study of the title reaction from 1 mK to 2000 K. Total integral cross sections and thermal rate constants are compared with previous theoretical and experimental data and with simpler theoretical models to understand the range of validity of the approximations used in the previous studies. The obtained quantum reactive observables have been found to be nearly insensitive to the roto-vibrational energy of the reactants at high temperatures. More sensitive to the reactant's roto-vibrational energy are the data in the cold and ultra-cold regimes. The implications of the new data presented here in the early universe scenario are also discussed and analyzed.