Ab initio quasidiabatic states for the reaction N + CH → NC + H
- 15 August 1997
- journal article
- Published by Elsevier in Chemical Physics
- Vol. 221 (1-2) , 33-44
- https://doi.org/10.1016/s0301-0104(97)00142-0
Abstract
No abstract availableThis publication has 27 references indexed in Scilit:
- Ab initio study of the potential energy surfaces for the reaction N(4Su +CH(X 2IIr) → CN(X 2Σ+, A 2IIi + H(2Sg)Chemical Physics, 1994
- Direct construction of diabatic states in the CASSCF approach. Application to the conical intersection of the 1A2 and 1B1 excited states of ozoneChemical Physics Letters, 1993
- A quantum chemical determination of diabatic statesThe Journal of Chemical Physics, 1993
- Nearly diabatic states by maximization of the non-orthonormal overlap between model-diabatic and MRD-CI wavefunctionsChemical Physics Letters, 1991
- Approximately diabatic states: A relation between effective Hamiltonian techniques and explicit cancellation of the derivative couplingThe Journal of Chemical Physics, 1990
- Gauge theory and quasidiabatic states in molecular physicsThe Journal of Chemical Physics, 1989
- Approximately diabatic states from block diagonalization of the electronic HamiltonianThe Journal of Chemical Physics, 1988
- Quasi-diabatic states and dynamical couplings from ab initio CI calculations: a new proposalJournal of Physics B: Atomic and Molecular Physics, 1985
- Conditions for the definition of a strictly diabatic electronic basis for molecular systemsThe Journal of Chemical Physics, 1982
- Construction of Hybrid OrbitalsThe Journal of Chemical Physics, 1960