ScholarLens Back to search
2008•Journal of Henan Normal UniversityRequires access

Structure and Potential Energy Function for the Ground State(X~2Π) of OT,DT

Lai Zhen-jiang

Open publisher page 0 citations

Abstract

The equilibrium structure,harmonic frequency and dissociation energy of the ground state of OT,DT are calculated using DFT(B3LYP) method and Quadratic CI method including single,double and triple substitutions(QCISD(T)).Based on the theory of atomic and molecular statics,the reasonable dissociation limit for the ground state(X2Π) of OT,DT is derived.The potential energy curve and relevant optical constants of this state are obtained by least square fitting to Murrell-Sorbie function.All the calculations are in good agreement with the experimental data.

About this research paper

What this paper is about

The equilibrium structure,harmonic frequency and dissociation energy of the ground state of OT,DT are calculated using DFT(B3LYP) method and Quadratic CI method including single,double and triple substitutions(QCISD(T)).Based on the theory of atomic and molecular statics,the reasonable dissociation limit for the ground state(X2Π) of OT,DT is derived.The potential energy curve and relevant optical constants of this state are obtained by least square fitting to Murrell-Sorbie function.All the calculations are in good agreement with the experimental data.

Why it matters

A significance statement is not available in the OpenAlex record.

Key contribution

A contribution statement is not available in the OpenAlex record.

Method / approach

Method details are not available in the OpenAlex metadata.

Main findings

Findings are not separately available in the OpenAlex metadata.

Limitations

Limitations are not available in the OpenAlex metadata.

Applications

Application details are not available in the OpenAlex metadata.

Available abstract

The equilibrium structure,harmonic frequency and dissociation energy of the ground state of OT,DT are calculated using DFT(B3LYP) method and Quadratic CI method including single,double and triple substitutions(QCISD(T)).Based on the theory of atomic and molecular statics,the reasonable dissociation limit for the ground state(X2Π) of OT,DT is derived.The potential energy curve and relevant optical constants of this state are obtained by least square fitting to Murrell-Sorbie function.All the calculations are in good agreement with the experimental data.

Key concepts: Ground state, Statics, Potential energy, Dissociation (chemistry), Atomic physics, Bond-dissociation energy, Quadratic equation, Chemistry

Related papers

Related paper 1Related paper 2Related paper 3
Back to paper searchBrowse research topicsOriginal source
Structure and Potential Energy Function for the Ground State(X~2Π) of OT,DT — Research Paper | ScholarLens