Classically forbidden nonadiabatic transitions in multidimensional chemical dynamics
Literature Information
I-Yun Hsiao, Yoshiaki Teranishi, Hiroki Nakamura
An accurate method is proposed to deal with such nonadiabatic transitions as those energetically inaccessible, namely, classically forbidden transitions. This is formulated by using the corresponding Zhu–Nakamura formulas and finding the optimal paths in the classically forbidden tunneling regions that maximize the overall transition probabilities. This can be done for both the nonadiabatic tunneling type (so-called normal case in electron transfer) in which two diabatic potentials have opposite signs of slopes and the Landau–Zener type (inverted case) in which two diabatic potentials have the same sign of slopes. The method is numerically demonstrated to be useful for clarifying chemical and biological dynamics.
Related Literature
The influence of transition metal oxides on the kinetics of Li2O2 oxidation in Li–O2 batteries: high activity of chromium oxides
Koffi P. C. Yao, Yi-Chun Lu, Chibueze V. Amanchukwu, David G. Kwabi, Marcel Risch, Jigang Zhou, Alexis Grimaud, Paula T. Hammond, Fanny Bardé
DOI: 10.1039/C3CP53330A
The molecular and magnetic structure of carbon-enclosed and partially covered Fe55 particles
Stefan Taubert, Kari Laasonen
DOI: 10.1039/C3CP54491E
The effect of water on the structural, electronic and photocatalytic properties of graphitic carbon nitride
Li-Min Liu, Shi-Jin Zhao
DOI: 10.1039/C3CP54333A
Three milieux for interstellar chemistry: gas, dust, and ice
DOI: 10.1039/C3CP54065K
The roles of density-tunable surface oxygen vacancy over bouquet-like Bi2O3 in enhancing photocatalytic activity
Yuqi Wu, Gongxuan Lu
DOI: 10.1039/C3CP54461C
Carbon clusters on the Ni(111) surface: a density functional theory study
Jingde Li, Eric Croiset, Luis Ricardez-Sandoval
DOI: 10.1039/C3CP54376E
Initial stages of Cu3Au(111) oxidation: oxygen induced Cu segregation and the protective Au layer profile
Kohei Oka, M. Hashinokuchi, Akitaka Yoshigoe, Yuden Teraoka
DOI: 10.1039/C3CP54709D
Chemical vs. electrochemical extraction of lithium from the Li-excess Li1.10Mn1.90O4 spinel followed by NMR and DRX techniques
S. Martinez, I. Sobrados, D. Tonti, J. M. Amarilla, J. Sanz
DOI: 10.1039/C3CP54386B
Plasmon-enhanced water splitting on TiO2-passivated GaP photocatalysts
Jing Qiu, Guangtong Zeng, Prathamesh Pavaskar, Zhen Li
DOI: 10.1039/C3CP54674H
Reactions of HOCO radicals through hydrogen-atom hopping utilizing clathrate hydrates as an observational matrix
Motoi Oshima, Atsushi Tani, Takeshi Sugahara, Katsuhisa Kitano, Kazunari Ohgaki
DOI: 10.1039/C3CP54680B
You might also like
What is the market or research trend for N-(4-Methoxybenzyl)-2-pyridinamine (CAS: 52818-63-0)?
N-(4-Methoxybenzyl)-2-pyridinamine (CAS: 52818-63-0) is increasingly being used ...
What precautions should be taken when handling Ethyl 4-(2-chlorophenyl)-1,3-thiazole-2-carboxylate (CAS: 1050507-06-6)?
When handling Ethyl 4-(2-chlorophenyl)-1,3-thiazole-2-carboxylate, appropriate p...
What regulatory guidelines apply to diethyldiselane (CAS: 628-39-7)?
Diethyldiselane (CAS: 628-39-7) is classified under the Globally Harmonized Syst...
What is the market or research trend for oxocopper (CAS: 12053-18-8)?
The market for oxocopper (CAS: 12053-18-8) is primarily driven by its use in cat...
What is the market or research trend for 5-{[(2-Methyl-2-propanyl)oxy]carbonyl}-5-azaspiro[2.4]heptane-7-carboxylic acid?
The market for 5-{[(2-Methyl-2-propanyl)oxy]carbonyl}-5-azaspiro[2.4]heptane-7-c...
What is 2-(1-Pyrrolidinyl)-4-pyridinamine (CAS: 35981-63-6)?
2-(1-Pyrrolidinyl)-4-pyridinamine is a chemical compound with the CAS number 359...
What are the physical and chemical properties of 2-(3-Pyridinyl)-1-azabicyclo[2.2.2]octane (CAS: 91556-75-1)?
2-(3-Pyridinyl)-1-azabicyclo[2.2.2]octane (CAS: 91556-75-1) is a crystalline sol...
How is (S)-Alpha-allyl-proline hydrochloride (CAS: 129704-91-2) typically synthesized?
(S)-Alpha-allyl-proline hydrochloride is usually synthesized via a Wittig reacti...
What is 3-Methyl-1,2-oxazole-5-carboxylic acid (CAS: 4857-42-5)?
3-Methyl-1,2-oxazole-5-carboxylic acid (CAS: 4857-42-5) is an organic compound w...
How is Lys-SMCC-DM1 (CAS: 1281816-04-3) typically synthesized?
Lys-SMCC-DM1 is synthesized via a multi-step process involving the coupling of S...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














