Nonadiabatic Nuclear Dynamics in the Ammonia Cation Studied by the Branching Classical Trajectory Method

被引：0

作者：

Belyaev, A. K. ^{[1
,2
]}

Lebedev, O. V. ^{[1
]}

Domcke, W. ^{[3
]}

机构：

[1] Herzen Univ, Dept Theoret Phys, St Petersburg 191186, Russia

[2] Uppsala Univ, Dept Phys & Astron, S-75120 Uppsala, Sweden

[3] Tech Univ Munich, Dept Chem, D-85747 Garching, Germany

来源：

XXVII INTERNATIONAL CONFERENCE ON PHOTONIC, ELECTRONIC AND ATOMIC COLLISIONS (ICPEAC 2011), PTS 1-15 | 2012年 / 388卷

基金：

俄罗斯基础研究基金会;

关键词：

PHOTOIONIZATION-INDUCED DYNAMICS; WAVE-PACKET CALCULATIONS;

D O I：

10.1088/1742-6596/388/10/102005

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

The photoinduced nonadiabatic nuclear dynamics of the ammonia cation is studied by the branching classical trajectory approach. The time-dependent populations of different electronic states of the ammonia cation are calculated and are in good agreement with the results of full quantum calculations.

引用

页数：1

共 50 条

[31] Comparison of the results of a mean-field mixed quantum/classical method with full quantum predictions for nonadiabatic dynamics: application to the ππ/nπ* decay of
Liu, Yanli
Cerezo, Javier
Lin, Na
Zhao, Xian
Improta, Roberto
Santoro, Fabrizio
THEORETICAL CHEMISTRY ACCOUNTS, 2018, 137 (03)
[32] Mean-field dynamics with stochastic decoherence (MF-SD): A new algorithm for nonadiabatic mixed quantum/classical molecular-dynamics simulations with nuclear-induced decoherence
Bedard-Hearn, MJ
Larsen, RE
Schwartz, BJ
JOURNAL OF CHEMICAL PHYSICS, 2005, 123 (23):
[33] Efficient real-space configuration-interaction method for the simulation of multielectron mixed quantum and classical nonadiabatic molecular dynamics in the condensed phase
Larsen, RE
Schwartz, BJ
JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (15): : 7672 - 7684
[34] Hybrid quantum-classical method for simulating high-temperature dynamics of nuclear spins in solids
Starkov, Grigory A.
Fine, Boris V.
PHYSICAL REVIEW B, 2018, 98 (21)
[35] Simulating a 100 keV cascade in a simplified nuclear glass by a method combining ballistic and classical molecular dynamics
Delaye, J. -M.
Ghaleb, D.
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 2006, 250 : 57 - 61
[36] Effect of Cations on Interlayer Water Dynamics in Cation-Exchanged Montmorillonites Studied by Nuclear Magnetic Resonance and X-ray Diffraction Techniques
Sun Rongwei
Tsukahara, Takehiko
ACS EARTH AND SPACE CHEMISTRY, 2020, 4 (04): : 535 - 544
[37] Direct Nonadiabatic Dynamics of Ammonia with Curvature-Driven Coherent Switching with Decay of Mixing and with Fewest Switches with Time Uncertainty: An Illustration of Population Leaking in Trajectory Surface Hopping Due to Frustrated Hops
Zhao, Xiaorui
Shu, Yinan
Zhang, Linyao
Xu, Xuefei
Truhlar, Donald G.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2023, 19 (06) : 1672 - 1685
[38] Classical and quantum molecular dynamics of cation in (CH3NH3)3 Sb2Br9 polycrystal as studied by 1HNMR
Medycki, W
SOLID STATE NUCLEAR MAGNETIC RESONANCE, 1999, 14 (3-4) : 137 - 143
[39] Coupled quantum-classical method for long range charge transfer: relevance of the nuclear motion to the quantum electron dynamics
da Silva, Robson
Hoff, Diego A.
Rego, Luis G. C.
JOURNAL OF PHYSICS-CONDENSED MATTER, 2015, 27 (13)
[40] Dissociation of Acetone Radical Cation (CH3COCH3+• → CH3CO+ + CH3•): An Ab Initio Direct Classical Trajectory Study of the Energy Dependence of the Branching Ratio
Zhou, Jia
Schlegel, H. Bernhard
JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (50): : 13121 - 13127

← 1 2 3 4 5 →