Global analytical potential energy surfaces for HO2(X̃A″2) based on high-levelab initiocalculations

2007 ◽  
Vol 126 (7) ◽  
pp. 074315 ◽  
Author(s):  
Daiqian Xie ◽  
Chuanxiu Xu ◽  
Tak-San Ho ◽  
Herschel Rabitz ◽  
György Lendvay ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Analytical Potential ◽  
Energy Surfaces

in the electronic triplet state: current status

2006 ◽  
Vol 364 (1848) ◽  
pp. 2889-2901 ◽  
Author(s):  
Alexander Alijah ◽  
António J.C Varandas
Keyword(s):  
Potential Energy ◽  
Triplet State ◽  
Potential Energy Surfaces ◽  
Energy Surface ◽  
Theoretical Work ◽  
Current Status ◽  
Analytical Potential ◽  
Rovibrational States ◽  
Energy Surfaces ◽  
State 1

We review the theoretical work carried out on the tri-hydrogen ion in the electronic triplet state 1 3 E ′, which is split into a and 2 3 A ′ by vibronic interaction. We begin with an overview on analytical potential energy surfaces and calculations of rovibrational states by focusing on our own results, which are based on the most accurate potential energy surfaces available so far. This is followed by an examination of the selection rules and predictions of infrared transition frequencies. Finally, we discuss the Slonczewski resonance states supported by the upper sheet of the potential energy surface. Theoretical work reported here may be of interest for future experiments on the title ion.

POTENTIAL ENERGY SURFACES AND DYNAMICS OF THE EXCITED OH(A2Σ+) IN COLLISIONS WITH HE AND CO(X1Σ+)

1989 ◽  
Author(s):  
Αγγελική Βεγίρη
Keyword(s):  
Potential Energy ◽  
Cross Sections ◽  
Potential Energy Surfaces ◽  
Dynamical Behaviour ◽  
Multiple Collision ◽  
Close Coupling ◽  
Total Cross Sections ◽  
Analytical Potential ◽  
Classical Trajectories ◽  
Energy Surfaces

THE AIM OF THE WORK WAS THE THEORETICAL STUDY OF THE DYNAMICAL BEHAVIOUR OF THEEXCITED OH(A2Σ+) IN COLLISIONS WITH HE AND CO. AB INITION POTENTIAL CURVES OF HEO AND POTENTIAL ENERGY SURFACES OF HEOH FOR THE FIRST THREE STATES WERE CALCULATED. AN ANALYTICAL POTENTIAL FUNCTION FOR THE EXCITED 22A' STATE WAS PRODUCED AND CLOSE-COUPLING SPIN AVERAGED TOTAL CROSS SECTIONS WERE CALCULATED.IT WAS FOUND THAT EVEN ROTATIONAL TRANSITIONS ARE FAVOURED OVER THE ODE ONES. THE COMPUTED PARTIAL CROSS SECTIONS SHOWED SECONDARY MINIMA AND EXPLANATION WAS THOUGHT BY EXAMING THE APPROPRIATE CLASSICAL TRAJECTORIES. THESE FEATURES WERE ATTRIBUTED TO MULTIPLE COLLISION EFFECTS IN THE ELECTRONIC DEEXITATION OF OH(A2Σ+) IN COLLISIONS WITH GROUND STATE CO WAS STUDIED. THE CALCULATIONS CONFIRM THE EXPERIMENTALLY DEDUCED PICTURE OF A COLLISION COMPLEX FORMATION AND THUS THE DEPENDENCE OF THE QUENCHING CROSS SECTION ON THE ROTATIONAL EXCITATION OF OH(A2Σ+) AND THE COLLISION TEMPERATURE. THE STUDY OF THE DYNAMICAL BEHAVIOUR OF THE EXCITED OH WITH HE, BY RUNNING CLASSICAL TRAJECTORIES REVEALEDTHAT THE MOST IMPORTANT PATH OF THE QUENCHING IS THROUGH THE FORMATION OF THE C2V SYMMETRY COMPLEX.

Modeling of clusters I. Ab initio and analytical potential energy surfaces for the ground state and two lowest excited states of

2007 ◽  
Vol 342 (1-3) ◽  
pp. 64-70 ◽  
Author(s):  
Ivana Paidarová ◽  
Rudolf Polák ◽  
Barbora Paulíková ◽  
František Karlický ◽  
Karel Oleksy ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Excited States ◽  
Ground State ◽  
Potential Energy Surfaces ◽  
Analytical Potential ◽  
Energy Surfaces

Analytical potential energy surfaces for N3 low-lying doublet states

2009 ◽  
Vol 130 (4) ◽  
pp. 044313 ◽  
Author(s):  
Zhi Wang ◽  
Ioannis S. K. Kerkines ◽  
Keiji Morokuma ◽  
Peng Zhang
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Analytical Potential ◽  
Energy Surfaces
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