Qualitative potential energy surfaces. 3. Stereoselection rules for spin inversion in triplet photochemical reactions

1978 ◽  
Vol 100 (1) ◽  
pp. 18-29 ◽  
Author(s):  
S. Shaik ◽  
N. D. Epiotis
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Photochemical Reactions ◽  
Energy Surfaces ◽  
Spin Inversion

Potential energy surfaces for the photochemical reactions Ca*+H2→CaH+H

2002 ◽  
Vol 116 (2) ◽  
pp. 589-593 ◽  
Author(s):  
Kyoung Hoon Kim ◽  
Hyo Sug Lee ◽  
Yoon Sup Lee ◽  
Gwang-Hi Jeung
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Photochemical Reactions ◽  
Energy Surfaces

scholarly journals Exploring Multiple Potential Energy Surfaces: Photochemistry of Small Carbonyl Compounds

2012 ◽  
Vol 2012 ◽  
pp. 1-13 ◽  
Author(s):  
Satoshi Maeda ◽  
Koichi Ohno ◽  
Keiji Morokuma
Keyword(s):  
Potential Energy ◽  
Carbonyl Compounds ◽  
Potential Energy Surfaces ◽  
Reaction Path ◽  
Photochemical Reactions ◽  
Reaction Route ◽  
Path Search ◽  
Global Reaction ◽  
Energy Surfaces ◽  
Critical Regions

In theoretical studies of chemical reactions involving multiple potential energy surfaces (PESs) such as photochemical reactions, seams of intersection among the PESs often complicate the analysis. In this paper, we review our recipe for exploring multiple PESs by using an automated reaction path search method which has previously been applied to single PESs. Although any such methods for single PESs can be employed in the recipe, the global reaction route mapping (GRRM) method was employed in this study. By combining GRRM with the proposed recipe, all critical regions, that is, transition states, conical intersections, intersection seams, and local minima, associated with multiple PESs, can be explored automatically. As illustrative examples, applications to photochemistry of formaldehyde and acetone are described. In these examples as well as in recent applications to other systems, the present approach led to discovery of many unexpected nonadiabatic pathways, by which some complicated experimental data have been explained very clearly.

Activation of C2H6by Gas-Phase Ta+: Potential Energy Surfaces, Spin−Orbit Coupling, Spin-Inversion Probabilities, and Reaction Mechanisms

2009 ◽  
Vol 28 (21) ◽  
pp. 6160-6170 ◽  
Author(s):  
Ling-Ling Lv ◽  
Yong-Cheng Wang ◽  
Zhi-Yuan Geng ◽  
Yu-Bing Si ◽  
Qiang Wang ◽  
...  
Keyword(s):  
Potential Energy ◽  
Gas Phase ◽  
Reaction Mechanisms ◽  
Potential Energy Surfaces ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Energy Surfaces ◽  
Spin Inversion

scholarly journals Reduced-Dimensionality Quantum Dynamics Study of the 3Fe(CO)4 + H2 → 1FeH2(CO)4 Spin-inversion Reaction

Molecules ◽  
2020 ◽  
Vol 25 (4) ◽  
pp. 882 ◽  
Author(s):  
Toshiyuki Takayanagi ◽  
Yuya Watabe ◽  
Takaaki Miyazaki
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Quantum Dynamics ◽  
Reaction Probability ◽  
Spin Orbit ◽  
Inversion Point ◽  
Nonadiabatic Transition ◽  
Metal Compounds ◽  
Energy Surfaces ◽  
Spin Inversion

Many chemical reactions of transition metal compounds involve a change in spin state via spin inversion, which is induced by relativistic spin-orbit coupling. In this work, we theoretically study the efficiency of a typical spin-inversion reaction, 3Fe(CO)4 + H2 → 1FeH2(CO)4. Structural and vibrational information on the spin-inversion point, obtained through the spin-coupled Hamiltonian approach, is used to construct three degree-of-freedom potential energy surfaces and to obtain singlet-triplet spin-orbit couplings. Using the developed spin-diabatic potential energy surfaces in reduced dimensions, we perform quantum nonadiabatic transition state wave packet calculations to obtain the cumulative reaction probability. The calculated cumulative reaction probability is found to be significantly larger than that estimated from the one-dimensional surface-hopping probability. This indicates the importance of both multidimensional and nuclear quantum effects in spin inversion for polyatomic chemical reaction systems.

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