MULTIMODE Calculations of Vibrational Spectroscopy and 1d Interconformer Tunneling Dynamics in Glycine Using a Full-Dimensional Potential Energy Surface

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.1c03738 ◽

2021 ◽

Author(s):

Chen Qu ◽

Paul L. Houston ◽

Riccardo Conte ◽

Apurba Nandi ◽

Joel M. Bowman

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Vibrational Spectroscopy ◽

Energy Surface ◽

Tunneling Dynamics

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Generation of full-dimensional potential energy surface of intramolecular hydrogen atom transfer in malonaldehyde and tunneling dynamics

The Journal of Chemical Physics ◽

10.1063/1.1418436 ◽

2001 ◽

Vol 115 (23) ◽

pp. 10647-10655 ◽

Cited By ~ 83

Author(s):

Kiyoshi Yagi ◽

Tetsuya Taketsugu ◽

Kimihiko Hirao

Keyword(s):

Hydrogen Atom ◽

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Hydrogen Atom Transfer ◽

Atom Transfer ◽

Tunneling Dynamics ◽

Intramolecular Hydrogen

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Vibrational spectroscopy of phosphaethyne (HCP). I. Potential energy surface, variational calculations, and comparison with experimental data

The Journal of Chemical Physics ◽

10.1063/1.481483 ◽

2000 ◽

Vol 112 (19) ◽

pp. 8446-8457 ◽

Cited By ~ 20

Author(s):

C. Beck ◽

R. Schinke ◽

J. Koput

Keyword(s):

Experimental Data ◽

Potential Energy ◽

Potential Energy Surface ◽

Vibrational Spectroscopy ◽

Energy Surface ◽

Variational Calculations ◽

Comparison With Experimental Data

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Communication: VSCF/VCI vibrational spectroscopy of H7 O 3 + and H9 O 4 + using high-level, many-body potential energy surface and dipole moment surfaces

The Journal of Chemical Physics ◽

10.1063/1.4979601 ◽

2017 ◽

Vol 146 (12) ◽

pp. 121102 ◽

Cited By ~ 31

Author(s):

Qi Yu ◽

Joel M. Bowman

Keyword(s):

Dipole Moment ◽

Potential Energy ◽

Potential Energy Surface ◽

Vibrational Spectroscopy ◽

Energy Surface ◽

Many Body ◽

High Level ◽

Body Potential

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Multidimensional tunneling dynamics on HSiOH cis-trans isomerization with interpolated potential energy surface

The Journal of Chemical Physics ◽

10.1063/1.479625 ◽

1999 ◽

Vol 111 (8) ◽

pp. 3410-3419 ◽

Cited By ~ 16

Author(s):

Tetsuya Taketsugu ◽

Naomitsu Watanabe ◽

Kimihiko Hirao

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Trans Isomerization ◽

Tunneling Dynamics ◽

Multidimensional Tunneling

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Full-dimensional potential energy surface for acetylacetone and tunneling splittings

Physical Chemistry Chemical Physics ◽

10.1039/d0cp04221h ◽

2021 ◽

Author(s):

Chen Qu ◽

Riccardo Conte ◽

Paul L. Houston ◽

Joel M. Bowman

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Stationary Points ◽

Tunneling Splittings ◽

Tunneling Dynamics

New, full-dimensional potential energy surface for acetylacetone allows for description of H-tunneling dynamics and characterization of stationary points.

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Ab Initio Vibrational Spectroscopy of cis- and trans-Formic Acid from a Global Potential Energy Surface

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b09952 ◽

2016 ◽

Vol 120 (49) ◽

pp. 9815-9828 ◽

Cited By ~ 13

Author(s):

David P. Tew ◽

Wataru Mizukami

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Formic Acid ◽

Ab Initio ◽

Vibrational Spectroscopy ◽

Energy Surface ◽

Cis And Trans

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Conformers of 1,2,3,4 –tetrahydroisoquinoline in S0 and S1: An analysis through potential energy surface, hardness principles and vibrational spectroscopy

Journal of Molecular Structure ◽

10.1016/j.molstruc.2020.127836 ◽

2020 ◽

Vol 1207 ◽

pp. 127836 ◽

Cited By ~ 1

Author(s):

Santu Das ◽

Lakshmikanta Das ◽

Abhijit Chakraborty

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Vibrational Spectroscopy ◽

Energy Surface ◽

Surface Hardness

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Sensitivity of semiclassical vibrational spectroscopy to potential energy surface accuracy: A test on formaldehyde

Vibrational Spectroscopy ◽

10.1016/j.vibspec.2019.103015 ◽

2020 ◽

Vol 106 ◽

pp. 103015 ◽

Cited By ~ 3

Author(s):

Riccardo Conte ◽

Giacomo Botti ◽

Michele Ceotto

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Vibrational Spectroscopy ◽

Energy Surface ◽

Surface Accuracy

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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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