An analytical six‐dimensional potential energy surface for (HF)2 from ab initio calculations

P. R. Bunker; Manfred Kofranek; Hans Lischka; Alfred Karpfen

doi:10.1063/1.455007

An analytical six‐dimensional potential energy surface for (HF)2 from ab initio calculations

The Journal of Chemical Physics ◽

10.1063/1.455007 ◽

1988 ◽

Vol 89 (5) ◽

pp. 3002-3007 ◽

Cited By ~ 81

Author(s):

P. R. Bunker ◽

Manfred Kofranek ◽

Hans Lischka ◽

Alfred Karpfen

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio Calculations ◽

Ab Initio ◽

Energy Surface

Download Full-text

Kinetic isotope effects for the H2+ C2H ↔ C2H2+ H reaction based on the ab initio calculations and a global potential energy surface

International Journal of Chemical Kinetics ◽

10.1002/kin.20482 ◽

2010 ◽

Vol 42 (5) ◽

pp. 289-298 ◽

Cited By ~ 1

Author(s):

Liping Ju ◽

Dongsheng Wang

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio Calculations ◽

Ab Initio ◽

Energy Surface ◽

Isotope Effects ◽

Kinetic Isotope Effects ◽

Kinetic Isotope

Download Full-text

Intermolecular potential energy surface of the proton-bound H2O+–He dimer: Ab initio calculations and IR spectra of the O–H stretch vibrations

Physical Chemistry Chemical Physics ◽

10.1039/b101384j ◽

2001 ◽

Vol 3 (12) ◽

pp. 2400-2410 ◽

Cited By ~ 25

Author(s):

Doris Roth ◽

Otto Dopfer ◽

John P. Maier

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ir Spectra ◽

Ab Initio Calculations ◽

Ab Initio ◽

Energy Surface ◽

Intermolecular Potential

Download Full-text

Repulsive double many-body expansion potential energy surface for the reactions N(4S)+ H2⇌ NH(X3Σ–)+ H from accurate ab initio calculations

Physical Chemistry Chemical Physics ◽

10.1039/b505590c ◽

2005 ◽

Vol 7 (15) ◽

pp. 2867 ◽

Cited By ~ 33

Author(s):

L. A. Poveda ◽

A. J. C. Varandas

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio Calculations ◽

Ab Initio ◽

Energy Surface ◽

Many Body

Download Full-text

Potential Energy Surface for Interactions Between H2 and Si: Ab Initio Calculations and Analytic Fits

Applied Magnetic Resonance ◽

10.1007/s00723-015-0665-4 ◽

2015 ◽

Vol 46 (6) ◽

pp. 661-669

Author(s):

Wang Yue ◽

Gao Gan

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio Calculations ◽

Ab Initio ◽

Energy Surface

Download Full-text

A global potential energy surface of Ar2H+ based on ab initio calculations

The Journal of Chemical Physics ◽

10.1063/1.1493177 ◽

2002 ◽

Vol 117 (6) ◽

pp. 2592-2598 ◽

Cited By ~ 14

Author(s):

Jun Yan Qu ◽

Wei Li ◽

Rui Guo ◽

Xin Sheng Zhao

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio Calculations ◽

Ab Initio ◽

Energy Surface

Download Full-text

Intermolecular potential energy surface and rovibrational spectra of the He–N2O complex from ab initio calculations

The Journal of Chemical Physics ◽

10.1063/1.1697390 ◽

2004 ◽

Vol 120 (18) ◽

pp. 8575-8581 ◽

Cited By ~ 30

Author(s):

Yanzi Zhou ◽

Daiqian Xie

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio Calculations ◽

Ab Initio ◽

Energy Surface ◽

Intermolecular Potential ◽

Rovibrational Spectra

Download Full-text

F2 dimer: Improved intermolecular potential energy surface using ab initio calculations

International Journal of Quantum Chemistry ◽

10.1002/qua.25216 ◽

2016 ◽

Vol 116 (20) ◽

pp. 1477-1485 ◽

Cited By ~ 3

Author(s):

Saeedeh Tashakor ◽

Mohammad R. Noorbala ◽

Mansoor Namazian

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio Calculations ◽

Ab Initio ◽

Energy Surface ◽

Intermolecular Potential

Download Full-text

The hydrogen abstraction reaction H+CH[sub 4]. I. New analytical potential energy surface based on fitting to ab initio calculations

The Journal of Chemical Physics ◽

10.1063/1.3132223 ◽

2009 ◽

Vol 130 (18) ◽

pp. 184314 ◽

Cited By ~ 44

Author(s):

Jose C. Corchado ◽

Jose L. Bravo ◽

Joaquin Espinosa-Garcia

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio Calculations ◽

Ab Initio ◽

Energy Surface ◽

Hydrogen Abstraction ◽

Abstraction Reaction ◽

Analytical Potential ◽

Hydrogen Abstraction Reaction

Download Full-text

Force constants derived from potential energy surface of HD16O (H16OD) obtained from ab initio calculations

Molecular Constants Mostly from Infrared Spectroscopy ◽

10.1007/978-3-662-49327-4_50 ◽

2016 ◽

pp. 135-136

Author(s):

G. Guelachvili ◽

N. Picqué

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio Calculations ◽

Ab Initio ◽

Energy Surface ◽

Force Constants

Download Full-text

Potential Energy Surface at various CC/MBPT models of HD16O (H16OD) obtained from ab initio calculations

Molecular Constants Mostly from Infrared Spectroscopy ◽

10.1007/978-3-662-49327-4_48 ◽

2016 ◽

pp. 130-131

Author(s):

G. Guelachvili ◽

N. Picqué

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio Calculations ◽

Ab Initio ◽

Energy Surface

Download Full-text