Triplet potential energy surface for BH2N: A DFT study

Jian-Guo Zhang; Qian Shu Li; Shao-Wen Zhang

doi:10.1002/qua.20531

Triplet potential energy surface for BH2N: A DFT study

International Journal of Quantum Chemistry ◽

10.1002/qua.20531 ◽

2005 ◽

Vol 103 (4) ◽

pp. 422-431 ◽

Cited By ~ 4

Author(s):

Jian-Guo Zhang ◽

Qian Shu Li ◽

Shao-Wen Zhang

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Dft Study

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Kinetic or Dynamic Control on a Bifurcating Potential Energy Surface? An Experimental and DFT Study of Gold-Catalyzed Ring Expansion and Spirocyclization of 2-Propargyl-β-tetrahydrocarbolines

Journal of the American Chemical Society ◽

10.1021/jacs.5b05971 ◽

2015 ◽

Vol 137 (41) ◽

pp. 13290-13300 ◽

Cited By ~ 58

Author(s):

Lei Zhang ◽

Yi Wang ◽

Zhu-Jun Yao ◽

Shaozhong Wang ◽

Zhi-Xiang Yu

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Dynamic Control ◽

Ring Expansion ◽

Dft Study

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Potential energy surface of 4-hexyl-4′-cyanobiphenyl (6CB) on graphite surface: a DFT study with van der Waals corrections

Molecular Simulation ◽

10.1080/08927022.2011.557833 ◽

2012 ◽

Vol 38 (5) ◽

pp. 425-431 ◽

Cited By ~ 1

Author(s):

Hiroshi Sakuma

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Van Der Waals ◽

Graphite Surface ◽

Dft Study

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DFT Study of the Products, Potential Energy Surface, and Substituent Effects for Methyl Radical Addition to [Rh(PMe3)2(CO)X] (X = Halogen or CN)

Organometallics ◽

10.1021/om701079m ◽

2008 ◽

Vol 27 (9) ◽

pp. 2004-2012 ◽

Cited By ~ 7

Author(s):

Nadeen H. Nsouli ◽

Issaaf Mouawad ◽

Faraj Hasanayn

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Substituent Effects ◽

Radical Addition ◽

Dft Study ◽

Methyl Radical

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Ab initio and DFT study of the ground potential energy surface for the ()+→2 reaction

Chemical Physics Letters ◽

10.1016/s0009-2614(01)00644-3 ◽

2001 ◽

Vol 343 (1-2) ◽

pp. 119-129 ◽

Cited By ~ 5

Author(s):

Miguel González ◽

Rosendo Valero ◽

R. Sayós

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Dft Study ◽

Ground Potential ◽

Ab Initio And Dft

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Potential Energy Surface for Activation of Methane by Pt+: A Combined Guided Ion Beam and DFT Study

Journal of the American Chemical Society ◽

10.1021/ja010382o ◽

2001 ◽

Vol 123 (23) ◽

pp. 5563-5575 ◽

Cited By ~ 108

Author(s):

Xiao-Guang Zhang ◽

Rohana Liyanage ◽

P. B. Armentrout

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Ion Beam ◽

Dft Study ◽

Guided Ion Beam

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An accurate, global, ab initio potential energy surface for the H + 3 molecule

Molecular Physics ◽

10.1080/002689700162540 ◽

2000 ◽

Vol 98 (5) ◽

pp. 261-273 ◽

Cited By ~ 10

Author(s):

Oleg L. Polyansky, Rita Prosmiti, Wim Kl

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface

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HIGH-ACCURATE INTERMOLECULAR POTENTIAL ENERGY SURFACE OF HCN−H2 COMPLEX WITH INTRAMOLECULAR VIBRATIONAL MODE OF HCN INCLUDED

Proceedings of the 71st International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2016.wa08 ◽

2016 ◽

Author(s):

Yu Zhai ◽

Hui Li

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Vibrational Mode ◽

Intermolecular Potential

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AB INITIO EXPLORATION OF THE POTENTIAL ENERGY SURFACE OF THE O2-SO2 OPEN-SHELL COMPLEX.

Proceedings of the 71st International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2016.tk12 ◽

2016 ◽

Author(s):

Wafaa Fawzy ◽

Jon Hougen

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Open Shell

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THE ORIGINS OF INTRA- AND INTER-MOLECULAR VIBRATIONAL COUPLINGS: A CASE STUDY OF H2O−Ar ON FULL AND REDUCED-DIMENSIONAL POTENTIAL ENERGY SURFACE

Proceedings of the 71st International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2016.wf13 ◽

2016 ◽

Author(s):

Hui Li ◽

Xiao-Long Zhang ◽

Yong-Tao Ma ◽

Dan Hou

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface

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HIGH ACCURACY POTENTIAL ENERGY SURFACE, DIPOLE MOMENT SURFACE, ROVIBRATIONAL ENERGIES AND LINE LIST CALCULATIONS FOR 14NH3

Proceedings of the 72nd International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2017.tj06 ◽

2017 ◽

Author(s):

Phillip Coles ◽

Jonathan Tennyson ◽

Nikolay Zobov ◽

Roman Ovsyannikov ◽

Aleksandra Kyuberis ◽

...

Keyword(s):

Dipole Moment ◽

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

High Accuracy ◽

Line List ◽

Surface Dipole ◽

Rovibrational Energies

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