Quasi-diabatic representations of adiabatic potential energy surfaces coupled by conical intersections including bond breaking: A more general construction procedure and an analysis of the diabatic representation

Computational determination of the à state absorption spectrum of NH3 and of ND3 using a new quasi-diabatic representation of the X̃ and à states and full six-dimensional quantum dynamics

(2012) Xiaolei Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

On the representation of coupled adiabatic potential energy surfaces using quasi-diabatic Hamiltonians: A distributed origins expansion approach

(2012) Xiaolei Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

A scheme to interpolate potential energy surfaces and derivative coupling vectors without performing a global diabatization

(2011) Christian Evenhuis et al.   JOURNAL OF CHEMICAL PHYSICS

On the construction of quasidiabatic state representations of bound adiabatic state potential energy surfaces coupled by accidental conical intersections: Incorporation of higher order terms

(2011) Joseph Dillon et al.   JOURNAL OF CHEMICAL PHYSICS

The electronic excited states of ethylene with large-amplitude deformations: A dynamical symmetry group investigation

(2010) B. Lasorne et al.   CHEMICAL PHYSICS

Toward eliminating the electronic structure bottleneck in nonadiabatic dynamics on the fly: An algorithm to fit nonlocal, quasidiabatic, coupled electronic state Hamiltonians based on ab initio electronic structure data

(2010) Xiaolei Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

On the representation of coupled adiabatic potential energy surfaces using quasi-diabatic Hamiltonians: description of accidental seams of conical intersection

(2010) Xiaolei Zhu et al.   MOLECULAR PHYSICS

Permutationally invariant potential energy surfaces in high dimensionality

(2009) Bastiaan J. Braams et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Accurate ab initio based DMBE potential energy surface for the ground electronic state of N2H2

(2009) L. A. Poveda et al.   JOURNAL OF CHEMICAL PHYSICS

Time-resolved velocity map ion imaging study of NH3 photodissociation

(2009) Kym L. Wells et al.   JOURNAL OF CHEMICAL PHYSICS

Coupled-surface investigation of the photodissociation of NH3(Ã): Effect of exciting the symmetric and antisymmetric stretching modes

(2009) David Bonhommeau et al.   JOURNAL OF CHEMICAL PHYSICS

Nonadiabatic Dynamics ofÃ-State Photodissociation of Ammonia: A Four-Dimensional Wave Packet Study†

(2009) Wenzhen Lai et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Full-dimensional quantum dynamics of Ã-state photodissociation of ammonia: Absorption spectra

(2008) Wenzhen Lai et al.   JOURNAL OF CHEMICAL PHYSICS

Mixed quantum/classical investigation of the photodissociation of NH3(Ã) and a practical method for maintaining zero-point energy in classical trajectories

(2008) David Bonhommeau et al.   JOURNAL OF CHEMICAL PHYSICS

Determining quasidiabatic coupled electronic state Hamiltonians using derivative couplings: A normal equations based method

(2008) Brian N. Papas et al.   JOURNAL OF CHEMICAL PHYSICS

HN2(2A‘) Electronic Manifold. II.AbInitioBased Double-Sheeted DMBE Potential Energy Surface via a Global Diabatization Angle

(2008) Vinícius C. Mota et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Solving the time-dependent Schrödinger equation for nuclear motion in one step: direct dynamics of non-adiabatic systems

(2008) G.A. Worth et al.   MOLECULAR PHYSICS