In this Letter we relate to a general 2 2 diabatic potential matrix for which is derived an analytic expression for the various non-adiabatic coupling terms. Its main advantage is in leading to a simple algorithm to determine the number and the kind of conical intersections one encounters in a (planar) region defined by a closed contour. This approach was tested with respect to two models, one of them is the elliptical linear model. This model was then, further, applied to simulate ab initio results obtained for the C2H molecule. 2002 Elsevier Science B.V. All rights reserved. 1
WOS:000361155700013International audienceConical intersections are perhaps the most significant mech...
Conical intersections are points where adiabatic potential energy surfaces cross. The interstate cou...
Avoided crossings and conical intersections of adiabatic potential energy surfaces are considered. D...
This thesis concerns the theoretical development and implementation of a second-oider description of...
The concept of adiabatic electronic potential-energy surfaces, defined by the Born-Oppenheimer appro...
Manthe U, Köppel H. Dynamics on potential energy surfaces with a conical intersection: Adiabatic, in...
ABSTRACT: We set up a theoretical model for treating several degeneracies between two adjacent poten...
We present a method for analyzing the curvature (second derivatives) of the conical intersection hyp...
to calculate the nonadiabatic coupling terms, ij, subject to ab initio boundary conditions. As an ex...
In this article we discuss new ideas regarding the effect of conical intersections on a multielectro...
A methodology to locally characterize conical intersections (CIs) between two adiabatic electronic s...
In this publication is presented a new treatment of conical intersection effects in molecular system...
16 pages, 14 figures, 1 table.-- PACS nrs.: 82.20.Kh; 82.30.Cf; 33.80.Eh; 82.20.Db; 82.20.Hf.An ener...
ABSTRACT: In this article the study of conical intersections (ci) related to the NOH bond in the met...
WOS:000342844100027International audienceQuantum-chemical computational methods are benchmarked for ...
WOS:000361155700013International audienceConical intersections are perhaps the most significant mech...
Conical intersections are points where adiabatic potential energy surfaces cross. The interstate cou...
Avoided crossings and conical intersections of adiabatic potential energy surfaces are considered. D...
This thesis concerns the theoretical development and implementation of a second-oider description of...
The concept of adiabatic electronic potential-energy surfaces, defined by the Born-Oppenheimer appro...
Manthe U, Köppel H. Dynamics on potential energy surfaces with a conical intersection: Adiabatic, in...
ABSTRACT: We set up a theoretical model for treating several degeneracies between two adjacent poten...
We present a method for analyzing the curvature (second derivatives) of the conical intersection hyp...
to calculate the nonadiabatic coupling terms, ij, subject to ab initio boundary conditions. As an ex...
In this article we discuss new ideas regarding the effect of conical intersections on a multielectro...
A methodology to locally characterize conical intersections (CIs) between two adiabatic electronic s...
In this publication is presented a new treatment of conical intersection effects in molecular system...
16 pages, 14 figures, 1 table.-- PACS nrs.: 82.20.Kh; 82.30.Cf; 33.80.Eh; 82.20.Db; 82.20.Hf.An ener...
ABSTRACT: In this article the study of conical intersections (ci) related to the NOH bond in the met...
WOS:000342844100027International audienceQuantum-chemical computational methods are benchmarked for ...
WOS:000361155700013International audienceConical intersections are perhaps the most significant mech...
Conical intersections are points where adiabatic potential energy surfaces cross. The interstate cou...
Avoided crossings and conical intersections of adiabatic potential energy surfaces are considered. D...