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

K Giri; E Chapman; CS Sanz; Graham Worth

doi:10.1063/1.3614038

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

K Giri, E Chapman, CS Sanz, Graham Worth

Chemistry

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22 Citations (Scopus)

Abstract

Full-dimensional quantum mechanical computations are carried out to investigate the photodissociation dynamics of (A) over tilde state NH3 and ND3 using the multiconfiguration time-dependent Hartree (MCTDH) method with recently developed coupled ab initio potential energy surfaces (PESs) [Z. H. Li, R. Valero, and D. G. Truhlar, Theor. Chim. Acc. 118, 9 (2007)]. To use the MCTDH method efficiently the PESs are represented as based on the high-dimensional model representation. The (A) over tilde

Original language	English
Pages (from-to)	044311
Number of pages	1
Journal	Journal of Chemical Physics
Volume	135
Issue number	4
DOIs	https://doi.org/10.1063/1.3614038
Publication status	Published - 1 Jul 2011

Keywords

ground states
molecule-photon collisions
isomerism
ammonia
excited states
ab initio calculations
infrared spectra
potential energy surfaces
vibrational states
ultraviolet spectra
photodissociation
visible spectra
HF calculations

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10.1063/1.3614038

Wavepacket dynamics for the future: A general purpose HPC-compliant program.
Worth, G. (Principal Investigator)
Engineering & Physical Science Research Council
1/10/09 → 30/09/14
Project: Research Councils

Cite this

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

abstract = "Full-dimensional quantum mechanical computations are carried out to investigate the photodissociation dynamics of (A) over tilde state NH3 and ND3 using the multiconfiguration time-dependent Hartree (MCTDH) method with recently developed coupled ab initio potential energy surfaces (PESs) [Z. H. Li, R. Valero, and D. G. Truhlar, Theor. Chim. Acc. 118, 9 (2007)]. To use the MCTDH method efficiently the PESs are represented as based on the high-dimensional model representation. The (A) over tilde ",

keywords = "ground states, molecule-photon collisions, isomerism, ammonia, excited states, ab initio calculations, infrared spectra, potential energy surfaces, vibrational states, ultraviolet spectra, photodissociation, visible spectra, HF calculations",

author = "K Giri and E Chapman and CS Sanz and Graham Worth",

year = "2011",

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doi = "10.1063/1.3614038",

language = "English",

volume = "135",

pages = "044311",

journal = "Journal of Chemical Physics",

issn = "1089-7690",

publisher = "American Institute of Physics",

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TY - JOUR

T1 - A full-dimensional coupled-surface study of the photodissociation dynamics of ammonia using the multiconfiguration time-dependent Hartree method

AU - Giri, K

AU - Chapman, E

AU - Sanz, CS

AU - Worth, Graham

PY - 2011/7/1

Y1 - 2011/7/1

N2 - Full-dimensional quantum mechanical computations are carried out to investigate the photodissociation dynamics of (A) over tilde state NH3 and ND3 using the multiconfiguration time-dependent Hartree (MCTDH) method with recently developed coupled ab initio potential energy surfaces (PESs) [Z. H. Li, R. Valero, and D. G. Truhlar, Theor. Chim. Acc. 118, 9 (2007)]. To use the MCTDH method efficiently the PESs are represented as based on the high-dimensional model representation. The (A) over tilde

AB - Full-dimensional quantum mechanical computations are carried out to investigate the photodissociation dynamics of (A) over tilde state NH3 and ND3 using the multiconfiguration time-dependent Hartree (MCTDH) method with recently developed coupled ab initio potential energy surfaces (PESs) [Z. H. Li, R. Valero, and D. G. Truhlar, Theor. Chim. Acc. 118, 9 (2007)]. To use the MCTDH method efficiently the PESs are represented as based on the high-dimensional model representation. The (A) over tilde

KW - ground states

KW - molecule-photon collisions

KW - isomerism

KW - ammonia

KW - excited states

KW - ab initio calculations

KW - infrared spectra

KW - potential energy surfaces

KW - vibrational states

KW - ultraviolet spectra

KW - photodissociation

KW - visible spectra

KW - HF calculations

U2 - 10.1063/1.3614038

DO - 10.1063/1.3614038

M3 - Article

C2 - 21806123

SN - 1089-7690

VL - 135

SP - 044311

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 4

ER -

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

Abstract

Keywords

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Wavepacket dynamics for the future: A general purpose HPC-compliant program.

Cite this