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

Stability and Fragmentation of Protonated Helium Dimers from ab Initio Calculations of Their Potential Energy Surfaces

The Journal of Physical Chemistry A ◽

10.1021/jp9633207 ◽

1997 ◽

Vol 101 (34) ◽

pp. 6054-6062 ◽

Cited By ~ 27

Author(s):

I. Baccarelli ◽

F. A. Gianturco ◽

F. Schneider

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Ab initio calculations on the excited states of Na3 cluster to explore beyond Born-Oppenheimer theories: Adiabatic to diabatic potential energy surfaces and nuclear dynamics

The Journal of Chemical Physics ◽

10.1063/1.3609247 ◽

2011 ◽

Vol 135 (3) ◽

pp. 034107 ◽

Cited By ~ 33

Author(s):

Amit Kumar Paul ◽

Somrita Ray ◽

Debasis Mukhopadhyay ◽

Satrajit Adhikari

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Excited States ◽

Nuclear Dynamics ◽

Ab-initio calculations of the 6D potential energy surfaces for the dissociative adsorption of H2 on the (100) surfaces of Rh, Pd and Ag

Surface Science ◽

10.1016/s0039-6028(97)00724-3 ◽

1998 ◽

Vol 397 (1-3) ◽

pp. 116-136 ◽

Cited By ~ 74

Author(s):

A. Eichler ◽

G. Kresse ◽

J. Hafner

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Dissociative Adsorption ◽

VTST kinetics study of the N(2D)+O2(X3Σg−)→NO(X2Π)+O(3P,1D) reactions based on CASSCF and CASPT2 ab initio calculations including excited potential energy surfaces

Chemical Physics Letters ◽

10.1016/s0009-2614(00)01468-8 ◽

2001 ◽

Vol 335 (3-4) ◽

pp. 339-347 ◽

Cited By ~ 18

Author(s):

Miguel González ◽

Irene Miquel ◽

R. Sayós

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Kinetics Study ◽

Ab initio calculations and modeling of three-dimensional adiabatic and diabatic potential energy surfaces of F(2P)···H2(1Σ+) Van der Waals complex

International Journal of Quantum Chemistry ◽

10.1002/qua.10328 ◽

2002 ◽

Vol 90 (3) ◽

pp. 1038-1048 ◽

Cited By ~ 8

Author(s):

Jacek Kłos ◽

Grzegorz Chałasiński ◽

M. M. Szczȩśniak

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Van Der Waals ◽

Three Dimensional ◽

Van Der Waals Complex ◽

Ab initio intermolecular potential energy surfaces of the Kr–CS2 and Xe–CS2 complexes

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2015.07.025 ◽

2015 ◽

Vol 1070 ◽

pp. 88-93 ◽

Cited By ~ 3

Author(s):

Ting Yuan ◽

Mingli Yang ◽

Hua Zhu

Keyword(s):

Potential Energy ◽

Ab Initio ◽

The helium–, neon–, and argon–cyclopropane van der Waals complexes: Ab initio ground state intermolecular potential energy surfaces and intermolecular dynamics

The Journal of Chemical Physics ◽

10.1063/1.1398102 ◽

2001 ◽

Vol 115 (18) ◽

pp. 8431-8439 ◽

Cited By ~ 75

Author(s):

Thomas Bondo Pedersen ◽

Berta Fernández ◽

Henrik Koch ◽

Jan Makarewicz

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Ground State ◽

Van Der Waals ◽

Van Der Waals Complexes ◽

Energy Surfaces ◽

Helium Neon

Investigations of the Rg-BrCl (Rg = He, Ne, Ar, Kr, Xe) binary van der Waals complexes: ab initio intermolecular potential energy surfaces, vibrational states and predicted pure rotational transition frequencies

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2016.11.020 ◽

2017 ◽

Vol 174 ◽

pp. 105-117 ◽

Cited By ~ 5

Author(s):

Song Li ◽

Rui Zheng ◽

Shan-Jun Chen ◽

Yan Chen ◽

Peng Chen

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Van Der Waals ◽

Rotational Transition ◽

Van Der Waals Complexes ◽

Vibrational States ◽

Calculation of thermodynamic properties of vapor–liquid equilibria using ab initio intermolecular potential energy surfaces for dimer O2–O2

Molecular Physics ◽

10.1080/00268976.2020.1736673 ◽

2020 ◽

Vol 118 (16) ◽

pp. e1736673

Author(s):

Nguyen Thi Ai Nhung ◽

Pham Van Tat

Keyword(s):

Thermodynamic Properties ◽

Potential Energy ◽

Ab Initio ◽

Vapor Liquid Equilibria ◽

Energy Surfaces ◽

Vapor Liquid

Ab Initio Calculations and Modeling of Three-Dimensional Adiabatic and Diabatic Potential Energy Surfaces of Br(2P)···H2(1Σ+) Pre-Reactive Complex

The Journal of Physical Chemistry A ◽

10.1021/jp020529d ◽

2002 ◽

Vol 106 (32) ◽

pp. 7362-7368 ◽

Cited By ~ 5

Author(s):

Jacek Kłos ◽

Grzegorz Chałasiński ◽

M. M. Szczȩśniak

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Three Dimensional ◽

Reactive Complex ◽