Towards efficient refinement of molecular potential energy surfaces: Ammonia as a case study

Sergei N. Yurchenko; Robert J. Barber; Jonathan Tennyson; Walter Thiel; Per Jensen

doi:10.1016/j.jms.2011.04.005

Towards efficient refinement of molecular potential energy surfaces: Ammonia as a case study

Journal of Molecular Spectroscopy ◽

10.1016/j.jms.2011.04.005 ◽

2011 ◽

Vol 268 (1-2) ◽

pp. 123-129 ◽

Cited By ~ 66

Author(s):

Sergei N. Yurchenko ◽

Robert J. Barber ◽

Jonathan Tennyson ◽

Walter Thiel ◽

Per Jensen

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Molecular Potential ◽

Molecular Potential Energy ◽

Energy Surfaces

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Molecular potential energy surfaces by interpolation: Strategies for faster convergence

The Journal of Chemical Physics ◽

10.1063/1.1809579 ◽

2004 ◽

Vol 121 (20) ◽

pp. 9769-9775 ◽

Cited By ~ 19

Author(s):

Gloria E. Moyano ◽

Michael A. Collins

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Molecular Potential ◽

Molecular Potential Energy ◽

Energy Surfaces

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Newton trajectories for finding stationary points on molecular potential energy surfaces

Journal of Mathematical Chemistry ◽

10.1007/s10910-011-9864-x ◽

2011 ◽

Vol 49 (9) ◽

pp. 1915-1927 ◽

Cited By ~ 9

Author(s):

Yuli Liu ◽

Steven K. Burger ◽

Paul W. Ayers

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Stationary Points ◽

Molecular Potential ◽

Molecular Potential Energy ◽

Energy Surfaces

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An adaptive interpolation scheme for molecular potential energy surfaces

The Journal of Chemical Physics ◽

10.1063/1.4961148 ◽

2016 ◽

Vol 145 (8) ◽

pp. 084104 ◽

Cited By ~ 2

Author(s):

Markus Kowalewski ◽

Elisabeth Larsson ◽

Alfa Heryudono

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Interpolation Scheme ◽

Molecular Potential ◽

Adaptive Interpolation ◽

Molecular Potential Energy ◽

Energy Surfaces

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Molecular potential energy surfaces

Nature ◽

10.1038/267294b0 ◽

1977 ◽

Vol 267 (5608) ◽

pp. 294-294

Author(s):

A. J. Stone

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Molecular Potential ◽

Molecular Potential Energy ◽

Energy Surfaces

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Principal coordinate maps of molecular potential energy surfaces

Journal of Computational Chemistry ◽

10.1002/(sici)1096-987x(199808)19:11<1255::aid-jcc5>3.0.co;2-j ◽

1998 ◽

Vol 19 (11) ◽

pp. 1255-1267 ◽

Cited By ~ 28

Author(s):

Oren M. Becker

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Molecular Potential ◽

Molecular Potential Energy ◽

Energy Surfaces

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Theoretical study of nonlinear triatomic molecular potential energy surfaces: Lie algebraic method

Science in China Series B Chemistry ◽

10.1007/bf02969518 ◽

2000 ◽

Vol 43 (3) ◽

pp. 247-252 ◽

Cited By ~ 4

Author(s):

Yujun Zheng ◽

Shiliang Ding

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Theoretical Study ◽

Algebraic Method ◽

Molecular Potential ◽

Molecular Potential Energy ◽

Energy Surfaces

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Resonance Raman spectroscopy as a test ofab initio methods for the computation of molecular potential energy surfaces

Journal of Raman Spectroscopy ◽

10.1002/(sici)1097-4555(199806)29:6<489::aid-jrs269>3.0.co;2-5 ◽

1998 ◽

Vol 29 (6) ◽

pp. 489-500 ◽

Cited By ~ 15

Author(s):

Bruce S. Hudson ◽

Laura M. Markham

Keyword(s):

Raman Spectroscopy ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Resonance Raman Spectroscopy ◽

Resonance Raman ◽

Molecular Potential ◽

Molecular Potential Energy ◽

Energy Surfaces

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CI Methods for the calculation of hyperfine structures, lifetimes, and molecular potential energy surfaces

International Journal of Quantum Chemistry ◽

10.1002/qua.560060602 ◽

2009 ◽

Vol 6 (S6) ◽

pp. 1-7 ◽

Cited By ~ 4

Author(s):

D. Beck ◽

C. Nicolaides ◽

W. Luken ◽

O. Sinanoǧlu

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Molecular Potential ◽

Molecular Potential Energy ◽

Energy Surfaces ◽

Hyperfine Structures

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Molecular potential energy surfaces constructed from interpolation of systematic fragment surfaces

The Journal of Chemical Physics ◽

10.1063/1.2746025 ◽

2007 ◽

Vol 127 (2) ◽

pp. 024104 ◽

Cited By ~ 49

Author(s):

Michael A. Collins

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Molecular Potential ◽

Molecular Potential Energy ◽

Energy Surfaces

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The construction and fitting of molecular potential energy surfaces and their use in vibration-rotation calculations

International Journal of Quantum Chemistry ◽

10.1002/qua.560300744 ◽

1986 ◽

Vol 30 (S20) ◽

pp. 507-520

Author(s):

B. T. Sutcliffe ◽

J. Tennyson

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Molecular Potential ◽

Molecular Potential Energy ◽

Vibration Rotation ◽

Energy Surfaces

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