Configuration interaction potential energy and dipole moment functions for thirteen 22 electron diatomics

Kirk A. Peterson; R. Claude Woods

doi:10.1063/1.458378

Configuration interaction potential energy and dipole moment functions for thirteen 22 electron diatomics

The Journal of Chemical Physics ◽

10.1063/1.458378 ◽

1990 ◽

Vol 92 (10) ◽

pp. 6061-6068 ◽

Cited By ~ 33

Author(s):

Kirk A. Peterson ◽

R. Claude Woods

Keyword(s):

Dipole Moment ◽

Potential Energy ◽

Interaction Potential ◽

Configuration Interaction ◽

Moment Functions ◽

Interaction Potential Energy

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A theoretical study of cyclohexadiene/hexatriene photochemical interconversion: multireference configuration interaction potential energy surfaces and transition probabilities for the radiationless decays

Chemical Physics Letters ◽

10.1016/j.cplett.2004.11.111 ◽

2005 ◽

Vol 401 (4-6) ◽

pp. 487-491 ◽

Cited By ~ 43

Author(s):

Hiroyuki Tamura ◽

Shinkoh Nanbu ◽

Hiroki Nakamura ◽

Toshimasa Ishida

Keyword(s):

Potential Energy ◽

Interaction Potential ◽

Configuration Interaction ◽

Potential Energy Surfaces ◽

Theoretical Study ◽

Transition Probabilities ◽

Interaction Potential Energy ◽

Energy Surfaces

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Comparison of multireference configuration interaction potential energy surfaces for H + O2 → HO2: the effect of internal contraction

Theoretical Chemistry Accounts ◽

10.1007/s00214-013-1429-6 ◽

2013 ◽

Vol 133 (2) ◽

Cited By ~ 18

Author(s):

Lawrence B. Harding ◽

Stephen J. Klippenstein ◽

Hans Lischka ◽

Ron Shepard

Keyword(s):

Potential Energy ◽

Interaction Potential ◽

Configuration Interaction ◽

Potential Energy Surfaces ◽

Interaction Potential Energy ◽

Energy Surfaces

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Full configuration interaction potential energy curves for the X 1Σg+, B 1Δg, and B′ 1Σg+ states of C2: A challenge for approximate methods

The Journal of Chemical Physics ◽

10.1063/1.1804498 ◽

2004 ◽

Vol 121 (19) ◽

pp. 9211-9219 ◽

Cited By ~ 110

Author(s):

Micah L. Abrams ◽

C. David Sherrill

Keyword(s):

Potential Energy ◽

Interaction Potential ◽

Configuration Interaction ◽

Potential Energy Curves ◽

Approximate Methods ◽

Full Configuration Interaction ◽

Interaction Potential Energy

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Dream or Reality: Complete Basis Set Full Configuration Interaction Potential Energy Hypersurfaces

Spectroscopy from Space ◽

10.1007/978-94-010-0832-7_19 ◽

2001 ◽

pp. 317-339 ◽

Cited By ~ 35

Author(s):

Attila G. Császár ◽

György Tarczay ◽

Matthew L. Leininger ◽

Oleg L. Polyansky ◽

Jonathan Tennyson ◽

...

Keyword(s):

Potential Energy ◽

Interaction Potential ◽

Configuration Interaction ◽

Basis Set ◽

Full Configuration Interaction ◽

Complete Basis ◽

Complete Basis Set ◽

Interaction Potential Energy

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A semiempirical method for correcting configuration interaction potential energy surfaces

The Journal of Chemical Physics ◽

10.1063/1.456624 ◽

1989 ◽

Vol 90 (8) ◽

pp. 4379-4391 ◽

Cited By ~ 58

Author(s):

A. J. C. Varandas

Keyword(s):

Potential Energy ◽

Interaction Potential ◽

Configuration Interaction ◽

Potential Energy Surfaces ◽

Semiempirical Method ◽

Interaction Potential Energy ◽

Energy Surfaces

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Comparison of multireference configuration interaction potential energy surfaces for H + O2 → HO2: the effect of internal contraction

Highlights in Theoretical Chemistry - Thom H. Dunning, Jr. ◽

10.1007/978-3-662-47051-0_10 ◽

2013 ◽

pp. 115-121

Author(s):

Lawrence B. Harding ◽

Stephen J. Klippenstein ◽

Hans Lischka ◽

Ron Shepard

Keyword(s):

Potential Energy ◽

Interaction Potential ◽

Configuration Interaction ◽

Potential Energy Surfaces ◽

Interaction Potential Energy ◽

Energy Surfaces

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Full configuration interaction potential energy curves for breaking bonds to hydrogen: An assessment of single-reference correlation methods

The Journal of Chemical Physics ◽

10.1063/1.1531658 ◽

2003 ◽

Vol 118 (4) ◽

pp. 1610-1619 ◽

Cited By ~ 92

Author(s):

Antara Dutta ◽

C. David Sherrill

Keyword(s):

Potential Energy ◽

Interaction Potential ◽

Configuration Interaction ◽

Potential Energy Curves ◽

Full Configuration Interaction ◽

Correlation Methods ◽

Interaction Potential Energy

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The excimer emission spectra and the interaction potential energy of the ground and excited states of He and alkali-metal ion systems

Chemical Physics Letters ◽

10.1016/0009-2614(92)85496-w ◽

1992 ◽

Vol 192 (5-6) ◽

pp. 443-450 ◽

Cited By ~ 5

Author(s):

Miyabi Hiyama ◽

Shinkoh Nanbu ◽

Suehiro Iwata

Keyword(s):

Alkali Metal ◽

Potential Energy ◽

Excited States ◽

Interaction Potential ◽

Metal Ion ◽

Emission Spectra ◽

Excimer Emission ◽

Alkali Metal Ion ◽

Interaction Potential Energy

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Optimization of Intermolecular Interaction Potential Energy Parameters for Monte-Carlo and Molecular Dynamics Simulations

Large-Scale Scientific Computing - Lecture Notes in Computer Science ◽

10.1007/978-3-642-29843-1_52 ◽

2012 ◽

pp. 464-471

Author(s):

Dragan Sahpaski ◽

Ljupčo Pejov ◽

Anastas Misev

Keyword(s):

Molecular Dynamics ◽

Monte Carlo ◽

Potential Energy ◽

Molecular Dynamics Simulations ◽

Intermolecular Interaction ◽

Interaction Potential ◽

Energy Parameters ◽

Intermolecular Interaction Potential ◽

Interaction Potential Energy ◽

Dynamics Simulations

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Stacking interaction potential energy surfaces of square-planar metal complexes containing chelate rings

Computational Chemistry - Advances in Inorganic Chemistry ◽

10.1016/bs.adioch.2018.11.002 ◽

2019 ◽

pp. 159-189 ◽

Cited By ~ 3

Author(s):

Jelena P. Blagojević Filipović ◽

Michael B. Hall ◽

Snežana D. Zarić

Keyword(s):

Potential Energy ◽

Metal Complexes ◽

Interaction Potential ◽

Potential Energy Surfaces ◽

Stacking Interaction ◽

Square Planar ◽

Interaction Potential Energy ◽

Energy Surfaces ◽

Chelate Rings

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