Variational calculations of rovibrational energies of CH4 and isotopomers in full dimensionality using an ab initio potential

1999 ◽  
Vol 110 (17) ◽  
pp. 8417-8423 ◽  
Author(s):  
Stuart Carter ◽  
Heather M. Shnider ◽  
Joel M. Bowman
Keyword(s):  
Ab Initio ◽  
Variational Calculations ◽  
Rovibrational Energies

Challenging High-Level ab initio Rovibrational Spectroscopy: The Nitrous Oxide Molecule

2015 ◽  
Vol 229 (10-12) ◽  
Author(s):  
Benjamin Schröder ◽  
Peter Sebald ◽  
Christopher Stein ◽  
Oskar Weser ◽  
Peter Botschwina
Keyword(s):  
Nitrous Oxide ◽  
Ab Initio ◽  
Equilibrium Structure ◽  
Oxide Molecule ◽  
High Level ◽  
Rovibrational Energies ◽  
Rovibrational Spectroscopy

AbstractThe equilibrium structure and rovibrational energies of nitrous oxide (N

AB INITIO CALCULATION OF $^5_\Lambda {\rm He}$ WITH EXPLICIT Σ ADMIXTURE

2003 ◽  
Vol 18 (02n06) ◽  
pp. 139-142
Author(s):  
H. NEMURA ◽  
Y. AKAISHI ◽  
Y. SUZUKI
Keyword(s):  
Ab Initio ◽  
Internal Energy ◽  
Ab Initio Calculation ◽  
Degrees Of Freedom ◽  
Bound State ◽  
Bound State Solution ◽  
Expectation Value ◽  
Variational Calculations ◽  
Energy Expectation ◽  
Energy Expectation Value

Variational calculations for s-shell hypernuclei are performed by explicitly including Σ degrees of freedom. Two sets of YN interactions (D2 and SC97e(S)) are used. The bound-state solution of [Formula: see text] is obtained by using each of YN potentials, and a large energy expectation value of the tensor ΛN - ΣN transition part is found by using the SC97e(S). The internal energy of 4 He subsystem changes a lot by the presence of a Λ particle with the strong tensor ΛN - ΣN transition potential.

Variational Calculations of Rovibrational Energies for CO2

2001 ◽  
Vol 205 (1) ◽  
pp. 62-72 ◽  
Author(s):  
José Zúñiga ◽  
Adolfo Bastida ◽  
Mercedes Alacid ◽  
Alberto Requena
Keyword(s):  
Variational Calculations ◽  
Rovibrational Energies

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+.

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