Quantum effects in the electronic polarization energy in molecular systems

1978 ◽  
Vol 28 (7) ◽  
pp. 773-780 ◽  
Author(s):  
V. Čápek
Keyword(s):  
Quantum Effects ◽  
Electronic Polarization ◽  
Molecular Systems ◽  
Polarization Energy

Crystallization-Induced Energy Level Change of [6,6]-Phenyl-C61-Butyric Acid Methyl Ester (PCBM) Film: Impact of Electronic Polarization Energy

2014 ◽  
Vol 119 (1) ◽  
pp. 23-28 ◽  
Author(s):  
Yufei Zhong ◽  
Seiichiro Izawa ◽  
Kazuhito Hashimoto ◽  
Keisuke Tajima ◽  
Tomoyuki Koganezawa ◽  
...  
Keyword(s):  
Methyl Ester ◽  
Energy Level ◽  
Butyric Acid ◽  
Acid Methyl Ester ◽  
Electronic Polarization ◽  
Polarization Energy ◽  
Level Change ◽  
Acid Methyl ◽  
Butyric Acid Methyl Ester

scholarly journals Microcanonical and thermal instanton rate theory for chemical reactions at all temperatures

2016 ◽  
Vol 195 ◽  
pp. 49-67 ◽  
Author(s):  
Jeremy O. Richardson
Keyword(s):  
Data Analysis ◽  
Chemical Reactions ◽  
First Principles ◽  
Quantum Effects ◽  
Chem Phys ◽  
Rate Theory ◽  
Computational Algorithms ◽  
Crossover Temperature ◽  
Improved Method ◽  
Molecular Systems

Semiclassical instanton theory is used to study the quantum effects of tunnelling and delocalization in molecular systems. An analysis of the approximations involved in the method is presented based on a recent first-principles derivation of instanton rate theory [J. Chem. Phys., 2016,144, 114106]. It is known that the standard instanton method is unable to accurately compute thermal rates near the crossover temperature. The causes of this problem are identified and an improved method is proposed, whereby an instanton approximation to the microcanonical rate is defined and integrated numerically to obtain a thermal rate at any temperature. No new computational algorithms are required, but only data analysis of a number of standard instanton calculations.

scholarly journals Evaluation of electronic polarization energy in oligoacene molecular crystals using the solvated supermolecular approach

2017 ◽  
Vol 19 (22) ◽  
pp. 14453-14461 ◽  
Author(s):  
Tao Xu ◽  
Wenliang Wang ◽  
Shiwei Yin ◽  
Yun Wang
Keyword(s):  
Wave Function ◽  
Ionization Potential ◽  
Electron Affinity ◽  
Continuum Model ◽  
Solid Phase ◽  
Molecular Crystals ◽  
Polarizable Continuum Model ◽  
Electronic Polarization ◽  
Polarization Energy ◽  
Polarizable Continuum

The solvated supermolecular approach, i.e., block-localized wave function coupled with polarizable continuum model (BLW/PCM), was proposed to calculate molecular ionization potential (IP), electron affinity (EA) in the solid phase, and related electronic polarization.

Highlights from the Faraday Discussion 296: quantum effects in small molecular systems, 10–12 September 2018, Edinburgh, United Kingdom

2018 ◽  
Vol 54 (97) ◽  
pp. 13620-13625
Author(s):  
Loren Ban ◽  
Matthieu Besemer ◽  
Halima Mouhib
Keyword(s):  
United Kingdom ◽  
Quantum Effects ◽  
Molecular Systems ◽  
The Impact

Exciting discussions on the impact of quantum effects in small molecular systems took place in the historical city of Edinburgh this fall 2018 in the unique conference format of the Faraday Discussions.

Concluding remarks

2018 ◽  
Vol 212 ◽  
pp. 603-607
Author(s):  
Ad van der Avoird
Keyword(s):  
Quantum Effects ◽  
Molecular Systems

The Faraday Discussion on quantum effects in small molecular systems was held on 10th – 12th September 2018 in Edinburgh, UK. It reflected a wide variety of new theoretical and experimental developments, which provide insights and methods applicable to larger systems as well.

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