The vibration states of transition molecule S<SUB>2</SUB>O, including both bending and stretching vibrations, are studied in the framework of dynamical symmetry groups . We get all the vibration spectra of...The vibration states of transition molecule S<SUB>2</SUB>O, including both bending and stretching vibrations, are studied in the framework of dynamical symmetry groups . We get all the vibration spectra of S<SUB>2</SUB>O by fitting 22 spectra data with 10 parameters. The fitting rms of the Hamiltonian is 2.12 cm<SUP>-1</SUP>. With the parameters and Lie algebraic theory, we give the analytical expression of the potential energy surface, which helps us to calculate the dissociation energy and force constants of S<SUB>2</SUB>O in the electronic ground state.展开更多
The reaction H+SO_(2)→OH+SO is important in the combustion and atmospheric chemistry,as well as the interstellar medium.It also represents a typical complex-forming reaction with deep complexes,serving as an ideal ca...The reaction H+SO_(2)→OH+SO is important in the combustion and atmospheric chemistry,as well as the interstellar medium.It also represents a typical complex-forming reaction with deep complexes,serving as an ideal candidate for testing various kinetics theories and providing interesting reaction dynamical phenomena.In this work,we reported a quasiclassical trajectory study of this reaction on our previously developed accurate full-dimensional potential energy surface.The experimental thermal rate coefficients over the temperature range 1400 K≤T≤2200 K were well reproduced.For the reactant SO_(2)being sampled at the ground ro-vibrational state,the calculated integral cross sections increased slightly along the collision energy ranging from 31.0 kcal/mol to 40.0 kcal/mol,and then became essentially flat at the collision energy within 40.0−55.0 kcal/mol.The product angular distributions are almost symmetric with nearly identical backward-forward double peak structure.The products OH and SO vibrational state distributions were also analyzed.展开更多
基金The project supported by National Natural Science Foundation of China and partly by the Science Foundation of Shandong Province of China
文摘The vibration states of transition molecule S<SUB>2</SUB>O, including both bending and stretching vibrations, are studied in the framework of dynamical symmetry groups . We get all the vibration spectra of S<SUB>2</SUB>O by fitting 22 spectra data with 10 parameters. The fitting rms of the Hamiltonian is 2.12 cm<SUP>-1</SUP>. With the parameters and Lie algebraic theory, we give the analytical expression of the potential energy surface, which helps us to calculate the dissociation energy and force constants of S<SUB>2</SUB>O in the electronic ground state.
基金supported by the National Natural Science Foundation of China(No.21973009)Chongqing Municipal Natural Science Foundation(No.cstc2019jcyj-msxm X0087)。
文摘The reaction H+SO_(2)→OH+SO is important in the combustion and atmospheric chemistry,as well as the interstellar medium.It also represents a typical complex-forming reaction with deep complexes,serving as an ideal candidate for testing various kinetics theories and providing interesting reaction dynamical phenomena.In this work,we reported a quasiclassical trajectory study of this reaction on our previously developed accurate full-dimensional potential energy surface.The experimental thermal rate coefficients over the temperature range 1400 K≤T≤2200 K were well reproduced.For the reactant SO_(2)being sampled at the ground ro-vibrational state,the calculated integral cross sections increased slightly along the collision energy ranging from 31.0 kcal/mol to 40.0 kcal/mol,and then became essentially flat at the collision energy within 40.0−55.0 kcal/mol.The product angular distributions are almost symmetric with nearly identical backward-forward double peak structure.The products OH and SO vibrational state distributions were also analyzed.
