Open AccessPotential energy functions and molecular reaction dynamics for LiH, LiO and LiOH
Author(s) -
Dan Luo,
Meng Da-Qiao,
Zhu Zheng-He
Publication year - 2003
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.52.2438
Subject(s) - potential energy , dissociation (chemistry) , physics , atomic physics , molecular dynamics , analytic function , density functional theory , monte carlo method , chemistry , quantum mechanics , mathematical analysis , mathematics , statistics
The structures of LiH, LiO and LiOH have been optimized based on the density functional (B3LYP/sdd) method with relativistic effective core potential. The Murrell-Sorbie analytic potential energy functions for LiH and LiO, and the many-body expansion analytic potential energy function for LiOH are derived by using the many-body expansion theory and normal equation fitting methods. The dissociation energies for LiH, LiO and LiOH are calculated from the analytic potential energy functions. Then, the atomic and molecular reaction dynamic processes for the collision of O+LiH(ν=0,j=0) system are investigated with the present potential energy functions by Monte-Carlo quasi-classical trajectory approach. The results show that O+LiH(ν=0,j=0) has no energy threshold, and the dominated product is LiO.