A Global Full-Dimensional Potential Energy Surface for the K2Rb2 Complex and Its Lifetime.

Dongzheng Yang,Junxiang Zuo,Jing Huang,Xixi Hu,Richard Dawes,Daiqian Xie,Hhua Guo

A Global Full-Dimensional Potential Energy Surface for the K2Rb2 Complex and Its Lifetime.

2020

Dongzheng Yang
Junxiang Zuo
Jing Huang
Xixi Hu
Richard Dawes
Daiqian Xie
Hhua Guo

A full-dimensional global potential energy surface for the KRb + KRb K2 + Rb2 reaction is developed from 20759 ab initio points calculated using a coupled cluster singles doubles and perturbative t...

Keywords:

Potential energy surface
Photochemistry
Coupled cluster
Chemistry
Ab initio
Molecular physics
Perturbation theory (quantum mechanics)
Numerical analysis
Quantum chemistry
Reaction intermediate
Potential energy

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