Accurate potential energy surfaces for the excited state of CF2 molecule

Yin, Ruilin; Gao, Nan; Zhang, Ruimeng; Wang, Dequan; Huang, Xuri

doi:10.1016/j.chemphys.2020.110906

Cited by 7 publications

(3 citation statements)

References 46 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The Jacobi coordinate ( r , R , θ ), which can express the three-dimensional PESs well in our previous works on triatomic systems [ 3 , 19 – 23 ], is used in the present work. r is used to show the distance between two fluorine atoms, R demonstrates the distance from the reduced mass of the two fluorine atoms to the third fluorine atom, and the angle between these two vectors is presented by θ (see Figure 1 ).…”

Section: Methodsmentioning

confidence: 99%

The Reaction Mechanism Study for the F₃ System

Wang

Gao

et al. 2022

BioMed Research International

View full text Add to dashboard Cite

In order to study the F3 system, an accurate global adiabatic potential energy surface is reduced in the present work. The high-level ab initio (MCSCF/MRCI level) methods with big basis set aVQZ are used to calculate 27690 potential energy points in the MOLPRO quantum chemistry package using the Jacobi coordinate. Meanwhile, the B-spline fit method is used to reduce the global potential energy surface in this present work. The shallow well complexes are found in the present work when the angles θ = 30 ° , 60 ° , and 90 ° . Analysing the global potential energy surfaces can get the conclusion that reactants should overcome at least 0.894 eV energy to cross the transition state and reach products. This study will be helpful for the analysis in histopathology and for the study of biological and medical mechanisms.

show abstract

Section: Methodsmentioning

confidence: 99%

The Reaction Mechanism Study for the F₃ System

Wang

Gao

et al. 2022

BioMed Research International

View full text Add to dashboard Cite

show abstract

“…The total number of contracted configurations is 595861, which include the number of internal configurations, singly external configurations, and doubly external configurations are 251, 430002, and 5528358, respectively. Jacobi coordinate (r, R, θ), which can express the three dimensional PESs well in our previous works on triatomic systems [3,[19][20][21][22][23], is used in the present work. r is used to show the distance between two fluorine atoms, R demonstrates the distance from the reduced mass of the two fluorine atoms to the third fluorine atom, and the angle between these two vectors is presented by θ (see figure 1).…”

Section: Methodsmentioning

confidence: 99%

Three Dimensional Potential Energy Surface For The F3

Cao

et al. 2021

Preprint

Self Cite

View full text Add to dashboard Cite

In order to study the F3 system, an accurate global adiabatic potential energy surface is reduced in the present work. The high level ab initio (MCSCF/MRCI level) methods with big basis set aVQZ are used to calculate 27690 potential energy points in MOLPRO quantum chemistry package using Jacobi coordinate. Meanwhile, B-spline fit method is used to reduce the global potential energy surface in this present work. The shallow well complexes are found in the present work when the angles θ = 30°, 60°, and 90°. Analysing the global potential energy surfaces one can get the conclusion that reactants should overcome at least 0.894 eV energy to cross transition state and reach products.

show abstract

“…There are several coordinate systems that can be used to describe the triatomic molecules. In these systems, Jacobi coordinates, which have been widely used in our former studies, [36][37][38][39][40][41] are the most popular ones to describe the three atoms scattering reaction, since it well expresses both the reactant part (H + Li 2 ) and product part (LiH + Li), which are shown in panel (a) and panel (b) in Fig. 1, respectively.…”

Section: Ab Initio Calculationmentioning

confidence: 99%