Ab Initio calculations and vibrational energy level fits for the lower singlet potential-energy surfaces of C3

2004 ◽  
Vol 121 (20) ◽  
pp. 10041-10051 ◽  
Author(s):  
Khalil Ahmed ◽  
Gabriel G. Balint-Kurti ◽  
Colin M. Western
Keyword(s):  
Energy Level ◽  
Potential Energy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Vibrational Energy ◽  
Vibrational Energy Level ◽  
Lower Singlet ◽  
Energy Surfaces

Intermolecular potential energy surfaces and spectra of Ne–HCN complex from ab initio calculations

2001 ◽  
Vol 114 (2) ◽  
pp. 764 ◽  
Author(s):  
Garold Murdachaew ◽  
Alston J. Misquitta ◽  
Robert Bukowski ◽  
Krzysztof Szalewicz
Keyword(s):  
Potential Energy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Intermolecular Potential ◽  
Energy Surfaces

Vibrational energies of H3+ and Li3+ based on the diatomics-in-molecules potentials

1986 ◽  
Vol 51 (10) ◽  
pp. 2057-2062 ◽  
Author(s):  
Jan Vojtík ◽  
Vladimír Špirko ◽  
Per Jensen
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Vibrational Energy ◽  
Energy Levels ◽  
Vibrational Motion ◽  
Variational Calculations ◽  
Vibrational Energies ◽  
Vibrational Energy Levels ◽  
Energy Surfaces

The present publication reports variational calculations of the vibrational energy levels for H3+, D3+, 6Li3+, and 7Li3+, starting from potential energy surfaces generated by the DIM scheme. The vibrational energies obtained agree semiquantitatively with those based on the best ab initio potentials available. The results seem to indicate that an analogous approach might be useful in describing the vibrational motion of heavier alkali cluster cations A3+.

Potentialflächen angeregter Zustände von H3 / Potential-Energy Surfaces for Excited States of H3

1970 ◽  
Vol 25 (8-9) ◽  
pp. 1265-1269 ◽  
Author(s):  
E. Frenkel
Keyword(s):  
Potential Energy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Excited States ◽  
Potential Energy Surfaces ◽  
Energy Surfaces

Abstract Ab-initio calculations for low-lying states of H3 in C2v and D∞h symmetry are reported. It is shown that the potential energy surfaces of some states dissociating to H2(X, 1Σg+) and H (n = 2) possess deep minima in D3h symmetry. The results are used to discuss recent experiments on the reaction of H2 with metastable H.

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