Global potential energy surface, vibrational spectrum, and reaction dynamics of the first excited (Ã A2′) state of HO2

Extraction of state-to-state reactive scattering attributes from wave packet in reactant Jacobi coordinates

(2010) Zhigang Sun et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical and Experimental Spectroscopy of the S2 State of CHF and CDF: Dynamically Weighted Multireference Configuration Interaction Calculations for High-Lying Electronic States

(2010) Richard Dawes et al.   Journal of Physical Chemistry Letters

Comparison of second-order split operator and Chebyshev propagator in wave packet based state-to-state reactive scattering calculations

(2009) Zhigang Sun et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of rovibronic intensities for triatomic molecules in double-Renner-degenerate electronic states: Application to the X̃ A2″ and Ã A2′ electronic states of HO2

(2009) Vladlen V. Melnikov et al.   JOURNAL OF CHEMICAL PHYSICS

O+OH→O2+H: A key reaction for interstellar chemistry. New theoretical results and comparison with experiment

(2009) F. Lique et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Wavenumber Accurate Spectroscopy:1CH2and HCN Vibrational Levels on Automatically Generated IMLS Potential Energy Surfaces†

(2009) Richard Dawes et al.   JOURNAL OF PHYSICAL CHEMISTRY A

State-to-state quantum dynamics of O + O2 isotope exchange reactions reveals nonstatistical behavior at atmospheric conditions

(2009) Z. Sun et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A hierarchical construction scheme for accurate potential energy surface generation: An application to the F+H2 reaction

(2008) Bina Fu et al.   JOURNAL OF CHEMICAL PHYSICS

The double Renner effect in the X̃A″2 and ÃA′2 electronic states of HO2

(2008) Vladlen V. Melnikov et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical determination of rate constants for vibrational relaxation and reaction of OH(XΠ2,v=1) with O(P3) atoms

(2008) Jacek A. Kłos et al.   JOURNAL OF CHEMICAL PHYSICS

Interpolating moving least-squares methods for fitting potential energy surfaces: A strategy for efficient automatic data point placement in high dimensions

(2008) Richard Dawes et al.   JOURNAL OF CHEMICAL PHYSICS

A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures

(2008) David Feller et al.   JOURNAL OF CHEMICAL PHYSICS

Fully Coriolis-Coupled Quantum Studies of the H + O2(υi= 0−2,ji= 0,1) → OH + O Reaction on an Accurate Potential Energy Surface:  Integral Cross Sections and Rate Constants

(2008) Shi Ying Lin et al.   JOURNAL OF PHYSICAL CHEMISTRY A