First principles determination of the NH2/ND2((A)over-tilde,(X)over-tilde) 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 surf...

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Quantum dynamics of complex-forming bimolecular reactions

H. Guo

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Computational determination of the (A)over-tilde state absorption spectrum of NH3 and of ND3 using a new quasi- diabatic representation of the (X)over-tilde and (A)over-tilde states and full six- dimensional quantum dynamics

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

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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

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

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

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

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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

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Nonadiabatic Dynamics of (A)over-tilde-State Photodissociation of Ammonia: A Four-Dimensional Wave Packet Study

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

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MOLECULAR PHYSICS (2010)

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Time-resolved velocity map ion imaging study of NH3 photodissociation

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

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Full-dimensional quantum dynamics of (A)over-tilde-state photodissociation of ammonia: Absorption spectra

Wenzhen Lai et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

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

David Bonhommeau et al.

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Improved direct diabatization and coupled potential energy surfaces for the photodissociation of ammonia

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Renner-Teller interaction, high angular momentum states and spin-orbit interaction in the electronic spectrum of ND2

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Vibrationally mediated photodissociation of ammonia: The influence of N-H stretching vibrations on passage through conical intersections

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Direct calculation of coupled diabatic potential-energy surfaces for ammonia and mapping of a four-dimensional conical intersection seam

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Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism

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Bond-selective photodissociation of partially deuterated ammonia molecules:: Photodissociations of vibrationally excited NHD2 in the 5νNH state and NH2D in the 5νND state

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Exploring molecular complexity:: Conical intersections and NH3 photodissociation

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Competition between adiabatic and nonadiabatic pathways in the photodissociation of vibrationally excited ammonia

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Quantum wave packet study of reactive and inelastic scattering between C(1D) and H2

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Photodissociation of vibrationally excited ammonia:: Rotational excitation in the NH2 product

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Photodissociation of highly vibrationally excited NH3 in the 5νN-H region:: Initial vibrational state dependence of N-H bond dissociation cross section

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Vibronic structure and photodissociation dynamics of the (A)over-tilde state of jet-cooled ammonia

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Vibrational spectroscopy and photodissociation of jet-cooled ammonia

A Bach et al.

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Competition between N-H and N-D bond cleavage in the photodissociation of NH2D and ND2H

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The effect of parent zero-point motion on the ND2 ((A)over-tilde) rotational state distribution in the 193.3 nm photolysis of ND3

JP Reid et al.

CHEMICAL PHYSICS LETTERS (2000)

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Full-dimensional quantum calculation of the vibrational energy levels of hydrogen peroxide (HOOH)

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CHEMICAL PHYSICS LETTERS (2000)

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Photodissociation of water.: II.: Wave packet calculations for the photofragmentation of H2O and D2O in the (B)over-tilde band

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Characterization of dynamical product-state distributions by spectral extended cross-correlation:: Vibrational dynamics in the photofragmentation of NH2D and ND2H

JP Reid et al.

JOURNAL OF CHEMICAL PHYSICS (2000)

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Photofragmentation of ammonia at 193.3 nm:: Bimodal rotational distributions and vibrational excitation of NH2((A)over-tilde)

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JOURNAL OF CHEMICAL PHYSICS (2000)

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First principles determination of the NH2/ND2((A)over-tilde,(X)over-tilde) 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

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Quantum dynamics of complex-forming bimolecular reactions

Computational determination of the (A)over-tilde state absorption spectrum of NH3 and of ND3 using a new quasi- diabatic representation of the (X)over-tilde and (A)over-tilde states and full six- dimensional quantum dynamics

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

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

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

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

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

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

Nonadiabatic Dynamics of (A)over-tilde-State Photodissociation of Ammonia: A Four-Dimensional Wave Packet Study

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

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

Full-dimensional quantum dynamics of (A)over-tilde-state photodissociation of ammonia: Absorption spectra

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

Improved direct diabatization and coupled potential energy surfaces for the photodissociation of ammonia

Renner-Teller interaction, high angular momentum states and spin-orbit interaction in the electronic spectrum of ND2

Vibrationally mediated photodissociation of ammonia: The influence of N-H stretching vibrations on passage through conical intersections

Direct calculation of coupled diabatic potential-energy surfaces for ammonia and mapping of a four-dimensional conical intersection seam

Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism

Bond-selective photodissociation of partially deuterated ammonia molecules:: Photodissociations of vibrationally excited NHD2 in the 5νNH state and NH2D in the 5νND state

Exploring molecular complexity:: Conical intersections and NH3 photodissociation

Competition between adiabatic and nonadiabatic pathways in the photodissociation of vibrationally excited ammonia

Quantum wave packet study of reactive and inelastic scattering between C(1D) and H2

Photodissociation of vibrationally excited ammonia:: Rotational excitation in the NH2 product

Photodissociation of highly vibrationally excited NH3 in the 5νN-H region:: Initial vibrational state dependence of N-H bond dissociation cross section

A general variational algorithm to calculate vibrational energy levels of tetraatomic molecules

Vibronic structure and photodissociation dynamics of the (A)over-tilde state of jet-cooled ammonia

Vibrational spectroscopy and photodissociation of jet-cooled ammonia

Competition between N-H and N-D bond cleavage in the photodissociation of NH2D and ND2H

The effect of parent zero-point motion on the ND2 ((A)over-tilde) rotational state distribution in the 193.3 nm photolysis of ND3

Full-dimensional quantum calculation of the vibrational energy levels of hydrogen peroxide (HOOH)

Photodissociation of water.: II.: Wave packet calculations for the photofragmentation of H2O and D2O in the (B)over-tilde band

Characterization of dynamical product-state distributions by spectral extended cross-correlation:: Vibrational dynamics in the photofragmentation of NH2D and ND2H

Photofragmentation of ammonia at 193.3 nm:: Bimodal rotational distributions and vibrational excitation of NH2((A)over-tilde)

First principles determination of the NH2/ND2((A)over-tilde,(X)over-tilde) 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

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