Time-dependent quantum dynamics calculations of product photofragment cross-sections

Daud, Mohammad Noh

doi:10.1142/s0219633614500035

Cited by 1 publication

(10 citation statements)

References 24 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…A complete view of the potential energy surfaces for the X

^{1} A^{'}

and 2

^{1} A^{''}

states is shown in Figures a and b, respectively. Qualitatively, the 2

^{1} A^{''}

surface shows a strong N 2 O angular dependence; a similar feature is found in our previously reported 1

^{1} A^{''}

and 2

^{1} A^{'}

surfaces …”

Section: Resultsmentioning

confidence: 99%

“…The calculated distribution at the low‐energy portion of the band appears to fall off sharply at both higher and lower j values, which is similar to the experimental distribution. Our calculations have been performed separately for even and odd j values, since even and odd j values do not mix because of symmetry if, as in the present case, the electronic and spin angular momenta are not considered. Figure also shows that the peaks of the rotational state distributions have moved to slightly lower j values by two units for

v^{'} = 1

.…”

Section: Resultsmentioning

confidence: 99%

“…Dipole transitions from the ground state

^{1} Σ^{+}

to the excited states

^{1} Σ^{-}

and

^{1} Δ

states are forbidden in linear geometry but weakly allowed for bent geometries. Because the two bent states are involved in the dissociation, much of the available energy is channeled into rotational motion of N 2 . The ultraviolet absorption spectrum of N 2 O extends from 140 to 240 nm.…”

Section: Introductionmentioning

confidence: 94%

“…Using a parity‐adapted angular momentum wavefunction in Refs. , the partial cross‐sections for specific

J^{'}

can be extracted from the wavepacket dynamics by analyzing the wavepacket as it passes a plane located in the asymptotic region of the potential,

V true(R_{\infty}, r, θ true)

. The analysis yields the time‐dependent coefficients C ,

\begin{matrix} Φ^{J^{'}, p} true(R_{\infty}, r_{β}, θ_{γ}, ω, t true) = \sqrt{\frac{2 J^{'} + 1}{16 π^{2}}} \sum_{K = λ}^{J^{'}} \sum_{j = K} \frac{C_{j, K}^{J^{'}} true(R_{\infty}, t true)}{\sqrt{true(1 + δ_{0, K} true)}} Θ_{j, K} true(θ_{γ} true) χ_{v} true(r_{β} true) \\ \times true[D_{K, M}^{J^{'}} true(ω true) + {true(- 1 true)}^{J^{'} + K + p} D_{- K, M}^{J^{'}} true(ω true) true], \end{matrix}

where

χ_{v} true(r_{β} true)

are the vibrational wavefunctions and

Θ_{j, K} true(θ_{γ} true)

are the rotational wavefunctions of the N 2 product fragment.…”

Section: Theoretical and Numerical Proceduresmentioning

confidence: 99%

“…Photodissociation of atmospheric nitrous oxide (N 2 O) is a topic of great interest and has received considerable experimental and theoretical attention in recent years . N 2 O is a prominent greenhouse gas that plays an important role in ozone depletion.…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Full-dimensional quantum molecular dynamics calculations of the rovibrationally mediated X 1A′ → 2 1A′′ transition of nitrous oxide

Daud

2016

Int. J. Quantum Chem.

Self Cite

View full text Add to dashboard Cite

A full dimensional time‐dependent quantum wavepacket approach is used to study the photodissociation dynamics of nitrous oxide for the X 1A′ → 2 1A′′ bound–bound transition based on new highly accurate potential energy and transition dipole moment surfaces. The computed 2 1A′′ absorption spectra at room temperature are characterized by sharp vibrational structures that contribute slightly to the diffuse vibrational structures around the maximum peak at 180 nm of the first ultraviolet absorption band (from the contribution of 2 1A′, 1 1A′′, and 2 1A′′ states) of N2O. Transitions from different initial rovibrational states reveal that the sharp structures arise mainly from N2O bending vibrations, whereas, at higher temperatures, the N2O and NNO stretching vibrations are responsible for enhancing the intensity of the structures. At absorption wavelengths 166 nm and 179 nm, vibrational quantum state distributions of N2 product fragments decrease monotonically with increasing vibrational quantum number v = 0, 1, 2. At 166 nm, rotational quantum state distributions of N2 at fixed v = 0 and v = 1 display multimodal profiles with maximum peaks at j = 77 and j = 75, respectively, whereas, the distributions at the 179 nm absorption wavelength display bimodal profiles with maximum peaks at j = 73 and j = 71, respectively. Accordingly, the presence of rotationally hot N2 from previous experimental and theoretical works in the first band strongly implies a significant influence of the 2 1A′′ state in determining the final dissociation pathway of N2 + O. © 2016 Wiley Periodicals, Inc.

show abstract

“…A complete view of the potential energy surfaces for the X

^{1} A^{'}

and 2

^{1} A^{''}

states is shown in Figures a and b, respectively. Qualitatively, the 2

^{1} A^{''}

surface shows a strong N 2 O angular dependence; a similar feature is found in our previously reported 1

^{1} A^{''}

and 2

^{1} A^{'}

surfaces …”

Section: Resultsmentioning

confidence: 99%

v^{'} = 1

.…”

Section: Resultsmentioning

confidence: 99%

“…Dipole transitions from the ground state

^{1} Σ^{+}

to the excited states

^{1} Σ^{-}

and

^{1} Δ

Section: Introductionmentioning

confidence: 94%

“…Using a parity‐adapted angular momentum wavefunction in Refs. , the partial cross‐sections for specific

J^{'}

can be extracted from the wavepacket dynamics by analyzing the wavepacket as it passes a plane located in the asymptotic region of the potential,

V true(R_{\infty}, r, θ true)

. The analysis yields the time‐dependent coefficients C ,

\begin{matrix} Φ^{J^{'}, p} true(R_{\infty}, r_{β}, θ_{γ}, ω, t true) = \sqrt{\frac{2 J^{'} + 1}{16 π^{2}}} \sum_{K = λ}^{J^{'}} \sum_{j = K} \frac{C_{j, K}^{J^{'}} true(R_{\infty}, t true)}{\sqrt{true(1 + δ_{0, K} true)}} Θ_{j, K} true(θ_{γ} true) χ_{v} true(r_{β} true) \\ \times true[D_{K, M}^{J^{'}} true(ω true) + {true(- 1 true)}^{J^{'} + K + p} D_{- K, M}^{J^{'}} true(ω true) true], \end{matrix}

where

χ_{v} true(r_{β} true)

are the vibrational wavefunctions and

Θ_{j, K} true(θ_{γ} true)

are the rotational wavefunctions of the N 2 product fragment.…”

Section: Theoretical and Numerical Proceduresmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Full-dimensional quantum molecular dynamics calculations of the rovibrationally mediated X 1A′ → 2 1A′′ transition of nitrous oxide

Daud

2016

Int. J. Quantum Chem.

Self Cite

View full text Add to dashboard Cite

show abstract

Time-dependent quantum dynamics calculations of product photofragment cross-sections

Cited by 1 publication

References 24 publications

Full-dimensional quantum molecular dynamics calculations of the rovibrationally mediated X 1A′ → 2 1A′′ transition of nitrous oxide

Full-dimensional quantum molecular dynamics calculations of the rovibrationally mediated X 1A′ → 2 1A′′ transition of nitrous oxide

Contact Info

Product

Resources

About