Add to ORKGTexto completo: acesso restrito. p. 18–22A new potential energy surface is proposed for the ground electronic state of LiH2 and the quantum wave packet calculation for LiH+H reaction is performed. The full configuration interaction method and an aug-cc-pVQZ basis set are employed to calculate the potential energy for a set of criteriously selected geometries. The many-body expansion procedure is used to describe the analytical PES function. The new PES leads to a very different wave packet dynamics for both exothermic (Li+H2) and thermoneutral (H+LiH) reactions when compared with the previous ones
The reactive behavior of the [LiH2](+) system is investigated by Computing the potential energy surf...
State-to-state quantum dynamics calculations for the H + LiH (v = 0-1, j = 0) -> H-2 + Li reactions ...
This work was supported by a grant of computer time from the Ohio Supercomputer Center.Author Instit...
Trabalho completo: acesso restrito, p.123–126We present a new accurate potential energy surface (PES...
We present a new accurate potential energy surface (PES) for the ground state H + Li2 reaction from ...
Three-dimensional potential energy surfaces (PESs) have been computed, and numerically fitted, for t...
Three-dimensional potential energy surfaces (PESs) have been computed, and numerically fitted, for t...
We present a new three-dimensional potential energy surface (PES) for the electronic ground state of...
State specific dynamics of the H + LiH+ reaction is theoretically investigated on its electronic gro...
State specific dynamics of the H + LiH+ reaction is theoretically investigated on its electronic gro...
A potential energy surface (PES) for the lowest (2)A' state of LiHO+ is constructed using ab initio ...
A potential energy surface (PES) for the lowest (2)A' state of LiHO+ is constructed using ab initio ...
A global potential energy surface (PES) corresponding to the ground state of AuH2 system has been co...
The reactive behavior of the [LiH2](+) system is investigated by Computing the potential energy surf...
The reactive behavior of the [LiH2]+ system is investigated by computing the potential energy surfac...
The reactive behavior of the [LiH2](+) system is investigated by Computing the potential energy surf...
State-to-state quantum dynamics calculations for the H + LiH (v = 0-1, j = 0) -> H-2 + Li reactions ...
This work was supported by a grant of computer time from the Ohio Supercomputer Center.Author Instit...
Trabalho completo: acesso restrito, p.123–126We present a new accurate potential energy surface (PES...
We present a new accurate potential energy surface (PES) for the ground state H + Li2 reaction from ...
Three-dimensional potential energy surfaces (PESs) have been computed, and numerically fitted, for t...
Three-dimensional potential energy surfaces (PESs) have been computed, and numerically fitted, for t...
We present a new three-dimensional potential energy surface (PES) for the electronic ground state of...
State specific dynamics of the H + LiH+ reaction is theoretically investigated on its electronic gro...
State specific dynamics of the H + LiH+ reaction is theoretically investigated on its electronic gro...
A potential energy surface (PES) for the lowest (2)A' state of LiHO+ is constructed using ab initio ...
A potential energy surface (PES) for the lowest (2)A' state of LiHO+ is constructed using ab initio ...
A global potential energy surface (PES) corresponding to the ground state of AuH2 system has been co...
The reactive behavior of the [LiH2](+) system is investigated by Computing the potential energy surf...
The reactive behavior of the [LiH2]+ system is investigated by computing the potential energy surfac...
The reactive behavior of the [LiH2](+) system is investigated by Computing the potential energy surf...
State-to-state quantum dynamics calculations for the H + LiH (v = 0-1, j = 0) -> H-2 + Li reactions ...
This work was supported by a grant of computer time from the Ohio Supercomputer Center.Author Instit...