Nonadiabatic dynamics of ethylene in femtosecond laser pulses

被引：16

作者：

Kunert, T ^{[1
]}

Grossmann, F ^{[1
]}

Schmidt, R ^{[1
]}

机构：

[1] Tech Univ Dresden, Inst Theoret Phys, D-01062 Dresden, Germany

来源：

PHYSICAL REVIEW A | 2005年 / 72卷 / 02期

关键词：

D O I：

10.1103/PhysRevA.72.023422

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

The dynamics of the ethylene molecule in femtosecond laser pulses is studied as a function of the laser parameters using an ab initio time-dependent approach, called nonadiabatic quantum molecular dynamics. We predict that, by choosing different femtosecond pulses with well-defined excitation frequencies, one can selectively induce either the isomerization process or different fragmentation phenomena.

引用

页数：6

共 25 条

[1] Quantum coherent dynamics of molecules: A simple scenario for ultrafast photoisomerization [J].

Aalberts, DP ;

de Jongh, MSLD ;

Gerke, BF ;

van Saarloos, W .

PHYSICAL REVIEW A, 2000, 61 (04) :4

[2] Molecular above-threshold-ionization spectra: The effect of moving nuclei [J].

Bandrauk, AD ;

Chelkowski, S ;

Kawata, I .

PHYSICAL REVIEW A, 2003, 67 (01) :11

[3] Ab initio multiple spawning:: Photochemistry from first principles quantum molecular dynamics [J].

Ben-Nun, M ;

Quenneville, J ;

Martínez, TJ .

JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (22) :5161-5175

[4] Photodynamics of ethylene:: ab initio studies of conical intersections [J].

Ben-Nun, M ;

Martínez, TJ .

CHEMICAL PHYSICS, 2000, 259 (2-3) :237-248

[5] Electronic absorption and resonance Raman spectroscopy from ab initio quantum molecular dynamics [J].

Ben-Nun, M ;

Martínez, TJ .

JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (49) :10517-10527

[6] Ab initio molecular dynamics study of cis-trans photoisomerization in ethylene [J].

Ben-Nun, M ;

Martínez, TJ .

CHEMICAL PHYSICS LETTERS, 1998, 298 (1-3) :57-65

[7] Application of time-dependent density-functional theory to electron-ion coupling in ethylene [J].

Bertsch, GF ;

Giansiracusa, J ;

Yabana, K .

ISRAEL JOURNAL OF CHEMISTRY, 2002, 42 (2-3) :151-156

[8] Coulomb explosion of an Na12 cluster in a diabatic electron-ion dynamical picture [J].

Calvayrac, F ;

Reinhard, PG ;

Suraud, E .

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1998, 31 (22) :5023-5030

[9] Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold [J].

Casida, ME ;

Jamorski, C ;

Casida, KC ;

Salahub, DR .

JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (11) :4439-4449

[10]

Cramer CJ., 2002, ESSENTIALS COMPUTATI

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