An examination is made of the way in which the kinetic energy operator for internal motion alone is commonly constructed in molecular quantum mechanics. It is shown that some care needs to be taken to specify the precise conditions under which the form of the operator so obtained is a valid form. Particular care is needed in constructing a reaction path Hamiltonian.SCOPUS: ar.jinfo:eu-repo/semantics/publishe
National audienceIn this contribution, we expose a new mixed quantum-classical reaction dynamics met...
Introduces the powerful and flexible combination of Hamiltonian operators and path integrals in quan...
We show that the classical Hamilton equations of motion can be derived from the energy conservation ...
A chemical reaction is treated as a quantum transition from reactants to products. A specific reacti...
Reaction paths and classical and quantum trajectories are studied within a generalized Hamilton-Jaco...
Whereas model constraints (e.g., frozen bonds, rigidified atomic groups, etc.) are often resorted to...
Relations between Hamiltonian mechanics and quantum mechanics are studied. It is shown that classica...
Despite the quantum nature of molecules, classical mechanics is often employed to describe molecular...
A rigorous quantum description of molecular dynamics with a particular emphasis on internal observab...
Understanding reactivity is a central goal of chemical physics, and investigations in the condensed ...
Reaction rate constants can be directly obtained from evolution of the flux operator eigenvectors un...
This paper suggests a new way of computing the path integral for simple quantum mechanical systems. ...
By using the formulation of quantum mechanics with classical pictures, the motion of a quantum is an...
A rigorous quantum description of molecular dynamics with a particular emphasis on interna...
admiration, on occasion of his 60 th birthday. Heisenberg motion equations in Quantum mechanics can ...
National audienceIn this contribution, we expose a new mixed quantum-classical reaction dynamics met...
Introduces the powerful and flexible combination of Hamiltonian operators and path integrals in quan...
We show that the classical Hamilton equations of motion can be derived from the energy conservation ...
A chemical reaction is treated as a quantum transition from reactants to products. A specific reacti...
Reaction paths and classical and quantum trajectories are studied within a generalized Hamilton-Jaco...
Whereas model constraints (e.g., frozen bonds, rigidified atomic groups, etc.) are often resorted to...
Relations between Hamiltonian mechanics and quantum mechanics are studied. It is shown that classica...
Despite the quantum nature of molecules, classical mechanics is often employed to describe molecular...
A rigorous quantum description of molecular dynamics with a particular emphasis on internal observab...
Understanding reactivity is a central goal of chemical physics, and investigations in the condensed ...
Reaction rate constants can be directly obtained from evolution of the flux operator eigenvectors un...
This paper suggests a new way of computing the path integral for simple quantum mechanical systems. ...
By using the formulation of quantum mechanics with classical pictures, the motion of a quantum is an...
A rigorous quantum description of molecular dynamics with a particular emphasis on interna...
admiration, on occasion of his 60 th birthday. Heisenberg motion equations in Quantum mechanics can ...
National audienceIn this contribution, we expose a new mixed quantum-classical reaction dynamics met...
Introduces the powerful and flexible combination of Hamiltonian operators and path integrals in quan...
We show that the classical Hamilton equations of motion can be derived from the energy conservation ...
DOI
Add to ORKG