Potential energy surfaces for H + Li2 → LiH + Li ground state surface from large scale configuration interaction

Per Siegbahn

doi:10.1063/1.430985

Potential energy surfaces for H + Li2 → LiH + Li ground state surface from large scale configuration interaction

The Journal of Chemical Physics ◽

10.1063/1.430985 ◽

1975 ◽

Vol 62 (9) ◽

pp. 3488 ◽

Cited By ~ 39

Author(s):

Per Siegbahn

Keyword(s):

Potential Energy ◽

Configuration Interaction ◽

Ground State ◽

Potential Energy Surfaces ◽

Large Scale ◽

Energy Surfaces

Numerical techniques for the evaluation of non-adiabatic interactions and the generation of quasi-diabatic potential energy surfaces using configuration interaction methods

Molecular Physics ◽

10.1080/00268970050177585 ◽

2000 ◽

Vol 98 (21) ◽

pp. 1677-1690 ◽

Cited By ~ 1

Author(s):

Alexander O. Mitrushenkov, Paolo Palmieri, Cr

Keyword(s):

Potential Energy ◽

Configuration Interaction ◽

Potential Energy Surfaces ◽

Numerical Techniques ◽

Energy Surfaces

Global potential energy surfaces for the H3+ system. Analytical representation of the adiabatic ground-state 1 1A′ potential

The Journal of Chemical Physics ◽

10.1063/1.480539 ◽

2000 ◽

Vol 112 (3) ◽

pp. 1240-1254 ◽

Cited By ~ 98

Author(s):

Alfredo Aguado ◽

Octavio Roncero ◽

César Tablero ◽

Cristina Sanz ◽

Miguel Paniagua

Keyword(s):

Potential Energy ◽

Ground State ◽

Potential Energy Surfaces ◽

Analytical Representation ◽

Energy Surfaces ◽

State 1

Effect of isotope on state-to-state dynamics for reactive collision reactions ${\rm{O}}{(}^{3}{\rm{P}})+{{\rm{H}}}_{2}^{+}\to {{\rm{OH}}}^{+}+{\rm{H}}$ and ${\rm{O}}{(}^{3}{\rm{P}})+{{\rm{H}}}_{2}^{+}\to {\rm{OH}}+{{\rm{H}}}^{+}$ in ground state 12A″ and first excited 12A′ potential energy surfaces

Chinese Physics B ◽

10.1088/1674-1056/ab6554 ◽

2020 ◽

Vol 29 (2) ◽

pp. 023105

Author(s):

Juan Zhao ◽

Ting Xu ◽

Lu-Lu Zhang ◽

Li-Fei Wang

Keyword(s):

Potential Energy ◽

Ground State ◽

Potential Energy Surfaces ◽

Energy Surfaces ◽

Reactive Collision

NO3 full-dimensional potential energy surfaces and ground state vibrational levels revisited

Chemical Physics ◽

10.1016/j.chemphys.2018.01.003 ◽

2018 ◽

Vol 509 ◽

pp. 81-90 ◽

Cited By ~ 5

Author(s):

Alexandra Viel ◽

Wolfgang Eisfeld

Keyword(s):

Potential Energy ◽

Ground State ◽

Potential Energy Surfaces ◽

Vibrational Levels ◽

Energy Surfaces

Ground state properties and potential energy surfaces of 270Hs from multidimensionally-constrained relativistic mean field model

Science China Physics Mechanics and Astronomy ◽

10.1007/s11433-019-9422-1 ◽

2019 ◽

Vol 63 (1) ◽

Cited By ~ 5

Author(s):

Xu Meng ◽

BingNan Lu ◽

ShanGui Zhou

Keyword(s):

Potential Energy ◽

Ground State ◽

Potential Energy Surfaces ◽

Field Model ◽

Mean Field ◽

Mean Field Model ◽

Relativistic Mean Field ◽

Ground State Properties ◽

Energy Surfaces

Incorporating Electronic Information into Machine Learning Potential Energy Surfaces via Approaching the Ground-State Electronic Energy as a Function of Atom-Based Electronic Populations

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c00217 ◽

2020 ◽

Vol 16 (7) ◽

pp. 4256-4270 ◽

Cited By ~ 3

Author(s):

Xiaowei Xie ◽

Kristin A. Persson ◽

David W. Small

Keyword(s):

Machine Learning ◽

Potential Energy ◽

Ground State ◽

Potential Energy Surfaces ◽

Electronic Energy ◽

Learning Potential ◽

Electronic Information ◽

Energy Surfaces

Triplet and ground state potential energy surfaces of 1,4-diphenyl-1,3-butadiene: theory and experiment

Photochemical & Photobiological Sciences ◽

10.1039/b801075g ◽

2008 ◽

Vol 7 (5) ◽

pp. 566 ◽

Cited By ~ 9

Author(s):

J. Saltiel ◽

O. Dmitrenko ◽

Z. S. Pillai ◽

R. Klima ◽

S. Wang ◽

...

Keyword(s):

Potential Energy ◽

Ground State ◽

Potential Energy Surfaces ◽

State Potential ◽

Energy Surfaces ◽

Theory And Experiment

SCF ab-initio ground state potential energy surfaces for HCN and HCN−

Chemical Physics ◽

10.1016/0301-0104(78)87050-5 ◽

1978 ◽

Vol 32 (2) ◽

pp. 183-187 ◽

Cited By ~ 17

Author(s):

J. Pacansky ◽

N.S. Dalal ◽

P.S. Bagus

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Ground State ◽

Potential Energy Surfaces ◽

State Potential ◽

Energy Surfaces

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 ◽

Potential Energy Surfaces ◽

Van Der Waals ◽

Van Der Waals Complexes ◽

Intermolecular Potential ◽

Energy Surfaces ◽

Helium Neon

Fitting coupled potential energy surfaces for large systems: Method and construction of a 3-state representation for phenol photodissociation in the full 33 internal degrees of freedom using multireference configuration interaction determined data

The Journal of Chemical Physics ◽

10.1063/1.4857335 ◽

2014 ◽

Vol 140 (2) ◽

pp. 024112 ◽

Cited By ~ 68

Author(s):

Xiaolei Zhu ◽

David R. Yarkony

Keyword(s):

Potential Energy ◽

Configuration Interaction ◽

Potential Energy Surfaces ◽

Degrees Of Freedom ◽

State Representation ◽

Large Systems ◽

Energy Surfaces ◽

Internal Degrees Of Freedom