Dynamical Steps that Bridge Piecewise Adiabatic Shapes in the Exact Time-Dependent Potential Energy Surface

被引：97

作者：

Abedi, Ali ^{[1
]}

Agostini, Federica ^{[1
]}

Suzuki, Yasumitsu ^{[1
]}

Gross, E. K. U. ^{[1
]}

机构：

[1] Max Planck Inst Mikrostrukturphys, D-06120 Halle, Germany

来源：

PHYSICAL REVIEW LETTERS | 2013年 / 110卷 / 26期

关键词：

DENSITY-FUNCTIONAL THEORY;

D O I：

10.1103/PhysRevLett.110.263001

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We study the exact time-dependent potential energy surface (TDPES) in the presence of strong nonadiabatic coupling between the electronic and nuclear motion. The concept of the TDPES emerges from the exact factorization of the full electron-nuclear wave function [A. Abedi, N. T. Maitra, and E. K. U. Gross, Phys. Rev. Lett. 105, 123002 (2010)]. Employing a one-dimensional model system, we show that the TDPES exhibits a dynamical step that bridges between piecewise adiabatic shapes. We analytically investigate the position of the steps and the nature of the switching between the adiabatic pieces of the TDPES.

引用

页数：5

共 10 条

[1] Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction [J].

Abedi, Ali ;

Maitra, Neepa T. ;

Gross, E. K. U. .

JOURNAL OF CHEMICAL PHYSICS, 2012, 137 (22)

[2] Exact Factorization of the Time-Dependent Electron-Nuclear Wave Function [J].

Abedi, Ali ;

Maitra, Neepa T. ;

Gross, E. K. U. .

PHYSICAL REVIEW LETTERS, 2010, 105 (12)

[3] Role of Conical Intersections in Molecular Spectroscopy and Photoinduced Chemical Dynamics [J].

Domcke, Wolfgang ;

Yarkony, David R. .

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 63, 2012, 63 :325-352

[4] DENSITY-FUNCTIONAL THEORY OF MANY-ELECTRON SYSTEMS SUBJECTED TO TIME-DEPENDENT ELECTRIC AND MAGNETIC-FIELDS [J].

GHOSH, SK ;

DHARA, AK .

PHYSICAL REVIEW A, 1988, 38 (03) :1149-1158

[5] Mixed quantum-classical surface hopping dynamics [J].

Nielsen, S ;

Kapral, R ;

Ciccotti, G .

JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (15) :6543-6553

[6] FEMTOSECOND REAL-TIME PROBING OF REACTIONS .4. THE REACTIONS OF ALKALI-HALIDES [J].

ROSE, TS ;

ROSKER, MJ ;

ZEWAIL, AH .

JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (12) :7415-7436

[7] DENSITY-FUNCTIONAL THEORY FOR TIME-DEPENDENT SYSTEMS [J].

RUNGE, E ;

GROSS, EKU .

PHYSICAL REVIEW LETTERS, 1984, 52 (12) :997-1000

[8] NONADIABATIC EFFECTS ON THE CHARGE-TRANSFER RATE-CONSTANT - A NUMERICAL STUDY OF A SIMPLE-MODEL SYSTEM [J].

SHIN, S ;

METIU, H .

JOURNAL OF CHEMICAL PHYSICS, 1995, 102 (23) :9285-9295

[9] TRAJECTORY SURFACE HOPPING APPROACH TO NONADIABATIC MOLECULAR COLLISIONS - REACTION OF H+ WITH D2 [J].

TULLY, JC ;

PRESTON, RK .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (02) :562-&

[10] Time-dependent density functional theory excited state nonadiabatic dynamics combined with quantum mechanical/molecular mechanical approach: Photodynamics of indole in water [J].

Wohlgemuth, Matthias ;

Bonacic-Koutecky, Vlasta ;

Mitric, Roland .

JOURNAL OF CHEMICAL PHYSICS, 2011, 135 (05)

← 1 →