scholarly journals A DFT and multi-configurational perturbation theory study on O2 binding to a model heme compound via the spin-change barrier

2016 ◽  
Vol 18 (27) ◽  
pp. 18137-18144 ◽  
Author(s):  
Y. Kitagawa ◽  
Y. Chen ◽  
N. Nakatani ◽  
A. Nakayama ◽  
J. Hasegawa
Keyword(s):  
Perturbation Theory ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Vibration Mode ◽  
Minimum Energy ◽  
Intersystem Crossing ◽  
Crossing Point ◽  
O2 Binding

Potential energy surface of the O2 binding to a model heme compound via minimum energy intersystem crossing point (MEISCP) was investigated with DFT and MS-CASPT2. The porphyrin's symmetric shrinking vibration mode contributes to reach the MESICP from the T1 minimum.

Symmetry‐adapted perturbation theory calculation of the Ar–H2 intermolecular potential energy surface

1993 ◽  
Vol 98 (2) ◽  
pp. 1279-1292 ◽  
Author(s):  
Hayes L. Williams ◽  
Krzysztof Szalewicz ◽  
Bogumil Jeziorski ◽  
Robert Moszynski ◽  
Stanislaw Rybak
Keyword(s):  
Perturbation Theory ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Intermolecular Potential ◽  
Theory Calculation

scholarly journals Density functional theory study of the Jahn-Teller effect in cobaltocene

2009 ◽  
Vol 81 (8) ◽  
pp. 1397-1411 ◽  
Author(s):  
Matija Zlatar ◽  
Carl-Wilhelm Schläpfer ◽  
Emmanuel Penka Fowe ◽  
Claude A. Daul
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Density Functional ◽  
Energy Surface ◽  
Minimum Energy ◽  
Normal Modes ◽  
Coupling Coefficients ◽  
Functional Theory ◽  
Jahn Teller

A detailed discussion of the potential energy surface of bis(cyclopentadienyl)cobalt(II), cobaltocene, is given. Vibronic coupling coefficients are calculated using density functional theory (DFT). Results are in good agreement with experimental findings. On the basis of our calculation there is no second-order Jahn–Teller (JT) effect as predicted by group theory. The JT distortion can be expressed as a linear combination of all totally symmetric normal modes of the low-symmetry, minimum-energy conformation. The out-of-plane ring deformation is the most important mode. The JT distortion is analyzed by seeking the path of minimal energy of the adiabatic potential energy surface.

Complete vs Restricted Active Space Perturbation Theory Calculation of the Cr2 Potential Energy Surface

2011 ◽  
Vol 7 (6) ◽  
pp. 1640-1646 ◽  
Author(s):  
Fernando Ruipérez ◽  
Francesco Aquilante ◽  
Jesus M. Ugalde ◽  
Ivan Infante
Keyword(s):  
Perturbation Theory ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Active Space ◽  
Theory Calculation

THE PARTIAL POTENTIAL ENERGY SURFACE AND SCATTERING RESONANCE STATE OF THE STATE-TO-STATE REACTION Br + HBr(v) → BrH(v′) + Br

2006 ◽  
Vol 05 (spec01) ◽  
pp. 307-316 ◽  
Author(s):  
HUAYANG WANG ◽  
XIAOMIN SUN ◽  
DACHENG FENG ◽  
ZHENGTING CAI
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Minimum Energy ◽  
Resonance State ◽  
Minimum Energy Path ◽  
Resonance States ◽  
One Dimensional ◽  
Well Model ◽  
The One

In this paper, the partial potential energy surface (PPESs) of the Br + HBr and Br - + HBr systems including the minimum energy path and the vibrational potential curves were constructed at MP2/6-311++G** level, based on the conception and constructing approach of the PPESs previously proposed. These results obtained from the PPESs were compared with those from the high resolved threshold photodetachment spectrum of the BrHBr - anion measured by Neumark et al., J Phys Chem94, 1377–1388, 1990. On the basis of the PPESs, the scattering resonance states of the Br + HBr (v) → BrH (v′) + Br state-to-state reaction were studied and the satisfactory results were obtained. Subsequently, we calculated the width and lifetime of the resonance states in this reaction by the one-dimensional square potential well model, and obtained some results consistent to the experiments.

Symmetry‐adapted perturbation theory calculation of the He–HF intermolecular potential energy surface

1994 ◽  
Vol 101 (4) ◽  
pp. 2811-2824 ◽  
Author(s):  
Robert Moszynski ◽  
Paul E. S. Wormer ◽  
Bogumil Jeziorski ◽  
Ad van der Avoird
Keyword(s):  
Perturbation Theory ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Intermolecular Potential ◽  
Theory Calculation
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