First principles determination of the NH2/ND2(Ã,X̃) branching ratios for photodissociation of NH3/ND3 via full-dimensional quantum dynamics based on a new quasi-diabatic representation of coupled ab initio potential energy surfaces

Quantum dynamics of complex-forming bimolecular reactions

(2012) H. Guo   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

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

State-to-state photodissociation dynamics of triatomic molecules: H2O in the B band

(2012) Bin Jiang et al.   JOURNAL OF CHEMICAL PHYSICS

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

(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 full-dimensional coupled-surface study of the photodissociation dynamics of ammonia using the multiconfiguration time-dependent Hartree method

(2011) Kousik Giri et al.   JOURNAL OF CHEMICAL PHYSICS

Rovibrational spectra of ammonia. I. Unprecedented accuracy of a potential energy surface used with nonadiabatic corrections

(2011) Xinchuan Huang et al.   JOURNAL OF 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

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