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Improved Theoretical Spectrum of Quasibound States and Resonances for H 2 ( 1 ∑g + )
Author(s) -
JiannShing Shyu
Publication year - 1992
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.199200004
Subject(s) - chemistry , atomic physics , adiabatic process , ab initio , resonance (particle physics) , quantum tunnelling , bound state , ab initio quantum chemistry methods , hydrogen , physics , quantum mechanics , molecule , organic chemistry
Abstract The most recent ab initio potentials for H 2 ( 1 ∑g + ), which include relativistic, adiabatic and radiative corrections, were used to calculate the spectrum of quasibound states. The levels, widths and tunneling permeability of resonant states were also studied by the quantum phase‐shift method. A new set of relevant resonance states for the calculations of atomic recombination of hydrogen is indicated by the present work. In comparison with the previous studies, significant improvements have been found for the resonances.