Advances in Physical Chemistry

Accurate Potential Energy Surfaces and Beyond: Chemical Reactivity, Binding, Long-Range Interactions, and Spectroscopy


Publishing date
01 Mar 2012
Status
Published
Submission deadline
01 Sep 2011

1Department of Chemistry, Rice University, MS-60, P.O. Box 1892, Houston, TX 77251, USA

2Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, GA 30322, USA

3SETI Institute and NASA Ames Research Center, MS 245-6, Moffett Field, CA 94035-1000, USA

4Departamento de Química, Universidade de Coimbra, 3004-535 Coimbra, Portugal


Accurate Potential Energy Surfaces and Beyond: Chemical Reactivity, Binding, Long-Range Interactions, and Spectroscopy

Description

The concept of the potential energy surface (PES) plays a critical role in the description, simulation, and modeling of molecular systems. It provides the basis for understanding the processes associated with the nuclear motions in molecules. By going beyond the characteristic stationary points and barriers, full-dimensional, accurate PESs have a very broad range of potential applications in many areas of physical chemistry.

Recent developments in the high-level ab initio theory and computer programs allowed accurate electronic energies to be computed more efficiently, thus providing affordable means for generating high-quality PESs. Such PESs are essential for analysis and simulations of IR/Raman spectra. PES regions dominated by van der Waals interactions are essential for low-temperature phenomena and molecular stacking. Although traditionally most PESs are built for the lowest electronic state, PESs for excited states are also important. When several electronic states (and PESs) come close, the adiabatic approximation breaks down and nonadiabatic coupling terms must be considered in processes like photochemical reactions. PES studies focusing on crossings as well as “avoided crossings” and conical intersections are of a particular interest.

We invite investigators to contribute original research articles and reviews that will stimulate the continuing efforts in this blooming field of development and applications of accurate PESs. Potential topics include, but are not limited to:

  • Recent developments in ab initio methods addressing the nondynamic and dynamic electron correlation problems, especially in the regions where chemical bonds are broken
  • Recent advances in constructing ab initio PESs of complete basis set limit
  • Novel strategies for constructing full-dimensional, permutation-invariant PESs based on ab initio data
  • Advances in calculating reaction paths, stationary points, and conical intersections
  • New efficient strategies for constructing accurate PESs for larger molecular systems
  • Recent advances in obtaining PESs yielding “near-spectroscopic accuracy” in rovibrational spectra and other observables
  • Advances of ab initio methods dealing with nonadiabatic couplings and relativistic effects (scalar relativity and spin-orbit coupling) on PES

Before submission authors should carefully read over the journal's Author Guidelines, which are located at http://www.hindawi.com/journals/apc/guidelines/. Prospective authors should submit an electronic copy of their complete manuscript through the journal Manuscript Tracking System at http://mts.hindawi.com/ according to the following timetable:


Articles

  • Special Issue
  • - Volume 2012
  • - Article ID 679869
  • - Editorial

Accurate Potential Energy Surfaces and Beyond: Chemical Reactivity, Binding, Long-Range Interactions, and Spectroscopy

Laimutis Bytautas | Joel M. Bowman | ... | António J. C. Varandas
  • Special Issue
  • - Volume 2012
  • - Article ID 362608
  • - Research Article

The N HF Interactions in the X-Pyridazine ( H F ) 𝟐 Complexes: Substituent Effects and Energy Components

Ali Ebrahimi | Mostafa Habibi-Khorassani | ... | Abdolkarim Farrokhzadeh
  • Special Issue
  • - Volume 2012
  • - Article ID 720197
  • - Review Article

Potential Energy Surfaces for Reactions of X Metal Atoms (X = Cu, Zn, Cd, Ga, Al, Au, or Hg) with YH4 Molecules (Y = C, Si, or Ge) and Transition Probabilities at Avoided Crossings in Some Cases

Octavio Novaro | María del Alba Pacheco-Blas | Juan Horacio Pacheco-Sánchez
  • Special Issue
  • - Volume 2012
  • - Article ID 236750
  • - Research Article

New ab Initio Potential Energy Surfaces for the Renner-Teller Coupled and States of CH2

Haitao Ma | Chunfang Zhang | ... | Wensheng Bian
  • Special Issue
  • - Volume 2012
  • - Article ID 867409
  • - Review Article

Applications of Potential Energy Surfaces in the Study of Enzymatic Reactions

Eric A. C. Bushnell | WenJuan Huang | James W. Gauld
  • Special Issue
  • - Volume 2012
  • - Article ID 483504
  • - Review Article

Quantum Instanton Evaluations of the Thermal Rate Constants for Complex Systems

Yi Zhao | Wenji Wang
  • Special Issue
  • - Volume 2012
  • - Article ID 951371
  • - Research Article

Improved Potential Energy Surface of Ozone Constructed Using the Fitting by Permutationally Invariant Polynomial Function

Mehdi Ayouz | Dmitri Babikov
  • Special Issue
  • - Volume 2012
  • - Article ID 571657
  • - Review Article

Potential Energy Surface of NO on Pt(997): Adsorbed States and Surface Diffusion

N. Tsukahara | J. Yoshinobu
  • Special Issue
  • - Volume 2012
  • - Article ID 268124
  • - Review Article

Exploring Multiple Potential Energy Surfaces: Photochemistry of Small Carbonyl Compounds

Satoshi Maeda | Koichi Ohno | Keiji Morokuma
  • Special Issue
  • - Volume 2012
  • - Article ID 572148
  • - Research Article

Ab Initio Potential Energy Surfaces for Both the Ground () and Excited () Electronic States of HSiBr and the Absorption and Emission Spectra of HSiBr/DSiBr

Anyang Li | Sen Lin | Daiqian Xie