A classical trajectory study of sym-triazine photodissociation on an interpolated potential energy surface

Song, Kihyung; Collins, Michael A.

doi:10.1016/s0009-2614(01)00020-3

Cited by 25 publications

(28 citation statements)

References 14 publications

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“…The direct ab initio molecular dynamics method has been used for simulation of photoinduced dissociation processes, 9,[21][22][23][24][25][26][27] which computes classical trajectories directly from electronic structure calculations without first fitting a global potential energy surface. Quantum dynamics calculations can provide a quantitative description on time constants of the C-Cl bond fissions by solving timedependent Schrodinger equation for nuclear motion on the six-dimensional potential energy surfaces.…”

Section: Introductionmentioning

confidence: 99%

Photodissociation of phosgene: Theoretical evidence for the ultrafast and synchronous concerted three-body process

Qiu

Zhang

Shen

et al. 2009

The Journal of Chemical Physics

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The potential energy surfaces for Cl(2)CO dissociation into CO+Cl+Cl in the lowest two electronic singlet states (S(0) and S(1)) have been determined by the complete active space self-consistent field, coupled-cluster method with single and double excitations (CCSD), and equation-of-motion CCSD calculations, which are followed by direct ab initio molecular dynamics simulations to explore its photodissociation dynamics at 230 nm. It is found that the C-O stretching mode is initially excited upon irradiation and the excess internal energies are transferred to the C-Cl symmetric stretching mode within 200 fs. On average, the first and the second C-Cl bonds break completely within subsequent 60 and 100 fs, respectively. Electronic structure and dynamics calculations have thus provided a strong evidence that the photoinitiated dissociation of Cl(2)CO at 230 nm or shorter wavelengths is an ultrafast, adiabatic, and concerted three-body process. Since the two C-Cl bonds begin to break at the same time and the time interval between the two C-Cl bond broken fully is very short ( approximately 40 fs), the photoinitiated dissociation of Cl(2)CO to CO+2Cl can be considered as the synchronous concerted process.

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Section: Introductionmentioning

confidence: 99%

Photodissociation of phosgene: Theoretical evidence for the ultrafast and synchronous concerted three-body process

Qiu

Zhang

Shen

et al. 2009

The Journal of Chemical Physics

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“…This approach has been used by Collins and co-workers to study a number of systems, including OH + H 2 , N + H 3 + , BH + + H 2 and triazine dissociation. [54][55][56][57][58][59][60] Extended Lagrangian methods. Converging wavefunctions for every time step in a trajectory calculation can be costly.…”

Section: Resultsmentioning

confidence: 99%

Ab Initio Molecular Dynamics with Born-Oppenheimer and Extended Lagrangian Methods Using Atom Centered Basis Functions

Schlegel¹

2003

Bulletin of the Korean Chemical Society

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In ab initio molecular dynamics, whenever information about the potential energy surface is needed for integrating the equations of motion, it is computed "on the fly" using electronic structure calculations. For Born-Oppenheimer methods, the electronic structure calculations are converged, whereas in the extended Lagrangian approach the electronic structure is propagated along with the nuclei. Some recent advances for both approaches are discussed.

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“…Photodissociation of 1,3,5-triazine to yield hydrogen cyanide is also known [419,421,422]. Photolysis of 2-azido-4,6-dichloro-1,3,5-triazine, in a low temperature argon matrix, yields a cyclic carbodiimide containing four nitrogen atoms in a sevenmembered ring [668].…”

Section: Thermal and Photochemical Reactionsmentioning

confidence: 99%

Six‐Membered Heterocycles: Triazines, Tetrazines and Other Polyaza Systems

Oliva¹,

Laza²,

Ocáriz³

2011

Modern Heterocyclic Chemistry

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A classical trajectory study of sym-triazine photodissociation on an interpolated potential energy surface

Cited by 25 publications

References 14 publications

Photodissociation of phosgene: Theoretical evidence for the ultrafast and synchronous concerted three-body process

Photodissociation of phosgene: Theoretical evidence for the ultrafast and synchronous concerted three-body process

Ab Initio Molecular Dynamics with Born-Oppenheimer and Extended Lagrangian Methods Using Atom Centered Basis Functions

Six‐Membered Heterocycles: Triazines, Tetrazines and Other Polyaza Systems

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