Effect of solvent polarity on the potential energy surface in the SN2 reaction of F− + CH3Cl

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2019.01.009 ◽

2019 ◽

Vol 1150 ◽

pp. 18-25

Author(s):

Lopamudra Satpathy ◽

Sagarika Sahoo ◽

Prabhat K. Sahu ◽

Pradipta K. Behera ◽

Bijay K. Mishra

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Solvent Polarity ◽

Effect Of Solvent ◽

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ChemInform Abstract: POTENTIAL ENERGY SURFACE OF THE SN2 REACTION IN HYDRATED CLUSTERS

Chemischer Informationsdienst ◽

10.1002/chin.198242121 ◽

1982 ◽

Vol 13 (42) ◽

Author(s):

K. MOROKUMA

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Sn2 Reaction ◽

Hydrated Clusters

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MNDO-effective charge model study of solvent effect on the potential energy surface of the SN2 reaction

Journal of the American Chemical Society ◽

10.1021/ja00187a002 ◽

1989 ◽

Vol 111 (5) ◽

pp. 1547-1552 ◽

Author(s):

Teruya Kozaki ◽

Kenji Morihashi ◽

Osamu Kikuchi

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Solvent Effect ◽

Effective Charge ◽

Energy Surface ◽

Sn2 Reaction ◽

Model Study ◽

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Dynamics of the F− + CH3Cl → Cl− + CH3F SN2 reaction on a chemically accurate potential energy surface

Chemical Science ◽

10.1039/c3sc52157e ◽

2013 ◽

Vol 4 (12) ◽

pp. 4362 ◽

Author(s):

István Szabó ◽

Attila G. Császár ◽

Gábor Czakó

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

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Potential energy surface of the SN2 reaction in hydrated clusters

Journal of the American Chemical Society ◽

10.1021/ja00377a037 ◽

1982 ◽

Vol 104 (13) ◽

pp. 3732-3733 ◽

Author(s):

Keiji Morokuma

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Sn2 Reaction ◽

Hydrated Clusters

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ab initio LCGO-MO-SCF calculation of the potential energy surface for an SN2 reaction

Journal of the American Chemical Society ◽

10.1021/ja00710a002 ◽

1970 ◽

Vol 92 (7) ◽

pp. 1819-1821 ◽

Author(s):

Calvin D. Ritchie ◽

George A. Chappell

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

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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 ◽

Author(s):

Oleg L. Polyansky, Rita Prosmiti, Wim Kl

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

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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 ◽

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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 ◽

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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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