Quantum Calculations of Vibrational Energies of H3O2-on an ab Initio Potential

2004 ◽  
Vol 126 (16) ◽  
pp. 5042-5043 ◽  
Author(s):  
Xinchuan Huang ◽  
Bastiaan J. Braams ◽  
Stuart Carter ◽  
Joel M. Bowman
Keyword(s):  
Ab Initio ◽  
Quantum Calculations ◽  
Vibrational Energies

Exact vibrational energies of non-rotating H2O and D2O using an accurate ab initio potential

1988 ◽  
Vol 150 (3-4) ◽  
pp. 269-274 ◽  
Author(s):  
Joel M. Bowman ◽  
Andrzej Wierzbicki ◽  
Jose Zúñiga
Keyword(s):  
Ab Initio ◽  
Vibrational Energies

Full Dimensional Quantum Calculations of Vibrational Energies of H5O2+†

2003 ◽  
Vol 107 (37) ◽  
pp. 7142-7151 ◽  
Author(s):  
Xinchuan Huang ◽  
Hyung Min Cho ◽  
Stuart Carter ◽  
Lars Ojamäe ◽  
Joel M. Bowman ◽  
...  
Keyword(s):  
Quantum Calculations ◽  
Vibrational Energies

scholarly journals Co(ii)-Based single-ion magnets with 1,1′-ferrocenediyl-bis(diphenylphosphine) metalloligands

2020 ◽  
Vol 49 (33) ◽  
pp. 11697-11707 ◽  
Author(s):  
J. Hrubý ◽  
D. Dvořák ◽  
L. Squillantini ◽  
M. Mannini ◽  
J. van Slageren ◽  
...  
Keyword(s):  
Thin Films ◽  
Ab Initio ◽  
Quantum Calculations

Two tetracoordinate Co(ii)-based single-ion-magnets were synthesised and characterised by HF-ESR, XPS, UV-VIS with support of ab initio quantum calculations and tested for drop-casting and sublimation depositions of thin films.

Ab initio potential energy surface and vibrational energies of Li3−

1997 ◽  
Vol 269 (1-2) ◽  
pp. 138-144 ◽  
Author(s):  
Feng Wang ◽  
Frederick R.W. McCourt ◽  
Ellak I. Von Nagy-Felsobuki
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Vibrational Energies

Vibrational energies for NH3 based on high level ab initio potential energy surfaces

2002 ◽  
Vol 117 (24) ◽  
pp. 11265-11276 ◽  
Author(s):  
Hai Lin ◽  
Walter Thiel ◽  
Sergei N. Yurchenko ◽  
Miguel Carvajal ◽  
Per Jensen
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Vibrational Energies ◽  
High Level ◽  
Energy Surfaces

scholarly journals Accurate ab initio vibrational energies of methyl chloride

2015 ◽  
Vol 142 (24) ◽  
pp. 244306 ◽  
Author(s):  
Alec Owens ◽  
Sergei N. Yurchenko ◽  
Andrey Yachmenev ◽  
Jonathan Tennyson ◽  
Walter Thiel
Keyword(s):  
Ab Initio ◽  
Methyl Chloride ◽  
Vibrational Energies
Sign in / Sign up

Export Citation Format

Share Document