Spectroscopic Determination of the Ring-Twisting Potential Energy Function of 1,3-Cyclohexadiene and Comparison with Ab Initio Calculations

2001 ◽  
Vol 105 (45) ◽  
pp. 10230-10236 ◽  
Author(s):  
Daniel Autrey ◽  
Jaebum Choo ◽  
Jaan Laane
Keyword(s):  
Potential Energy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Energy Function ◽  
Potential Energy Function ◽  
Spectroscopic Determination

A Model DMMP/TiO2 (110) Intermolecular Potential Energy Function Developed from ab Initio Calculations

2011 ◽  
Vol 115 (25) ◽  
pp. 12403-12413 ◽  
Author(s):  
Li Yang ◽  
Ramona Taylor ◽  
Wibe A. de Jong ◽  
William L. Hase
Keyword(s):  
Potential Energy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Energy Function ◽  
Potential Energy Function ◽  
Intermolecular Potential

Ab initio calculations of accurate dissociation energy and analytic potential energy function for the second excited state B 1 Π of 7 LiH

2006 ◽  
Vol 15 (12) ◽  
pp. 2928-2933 ◽  
Author(s):  
Shi De-Heng ◽  
Liu Yu-Fang ◽  
Sun Jin-Feng ◽  
Zhu Zun-Lue ◽  
Yang Xiang-Dong
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Dissociation Energy ◽  
Energy Function ◽  
Potential Energy Function ◽  
Analytic Potential

Accurate ab initio determination of the adiabatic potential energy function and the Born–Oppenheimer breakdown corrections for the electronic ground state of LiH isotopologues

2011 ◽  
Vol 134 (9) ◽  
pp. 094306 ◽  
Author(s):  
Filip Holka ◽  
Péter G. Szalay ◽  
Julien Fremont ◽  
Michael Rey ◽  
Kirk A. Peterson ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Ground State ◽  
Energy Function ◽  
Potential Energy Function ◽  
Electronic Ground State ◽  
Adiabatic Potential ◽  
Electronic Ground

Ab initio potential energy function for the dynamics of the fluoronium ion

1993 ◽  
Vol 47 (5) ◽  
pp. 335-373 ◽  
Author(s):  
F. A. Gianturco ◽  
E. Buonomo ◽  
E. Semprini ◽  
F. Stefani ◽  
Amadeo Palma
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Energy Function ◽  
Potential Energy Function

An ab initio investigation of the potential energy function and rotation—vibration energies of H2O·Na+

1991 ◽  
Vol 185 (3-4) ◽  
pp. 265-269 ◽  
Author(s):  
Vladimir Špirko ◽  
Nadim M. Daadoch ◽  
Hans J∅rgen Aa. Jensen ◽  
Poul J∅rgensen ◽  
Trygve Helgaker
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Energy Function ◽  
Potential Energy Function
Sign in / Sign up

Export Citation Format

Share Document