Chemically accurate energy barriers of small gas molecules moving through hexagonal water rings

Eirik Hjertenæs; Thuat T. Trinh; Henrik Koch

doi:10.1039/c6cp02651f

Chemically accurate energy barriers of small gas molecules moving through hexagonal water rings

Physical Chemistry Chemical Physics ◽

10.1039/c6cp02651f ◽

2016 ◽

Vol 18 (27) ◽

pp. 17831-17835 ◽

Cited By ~ 2

Author(s):

Eirik Hjertenæs ◽

Thuat T. Trinh ◽

Henrik Koch

Keyword(s):

Potential Energy ◽

Potential Energy Curves ◽

Energy Barriers ◽

Counterpoise Correction ◽

Gas Molecules

We present chemically accurate potential energy curves of CH4, CO2 and H2 moving through hexagonal water rings, calculated by CCSD(T)/aug-cc-pVTZ with counterpoise correction.

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Potential Energy Curves and Radiative Transition Probabilities for Rare-Gas Molecules

Radiation Research ◽

10.2307/3573982 ◽

1974 ◽

Vol 59 (2) ◽

pp. 357 ◽

Cited By ~ 28

Author(s):

Robert S. Mulliken

Keyword(s):

Potential Energy ◽

Transition Probabilities ◽

Radiative Transition ◽

Potential Energy Curves ◽

Rare Gas ◽

Gas Molecules

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Three-Fragment Counterpoise Correction of Potential Energy Curves for Proton-Transfer Reactions

The Journal of Physical Chemistry A ◽

10.1021/jp034682z ◽

2003 ◽

Vol 107 (38) ◽

pp. 7589-7596 ◽

Cited By ~ 21

Author(s):

Alessandro Ponti ◽

Massimo Mella

Keyword(s):

Potential Energy ◽

Proton Transfer ◽

Potential Energy Curves ◽

Transfer Reactions ◽

Counterpoise Correction ◽

Proton Transfer Reactions

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Potential energy curves and spin-orbit coupling of light alkali-heavy rare gas molecules

The Journal of Chemical Physics ◽

10.1063/1.4773019 ◽

2013 ◽

Vol 138 (1) ◽

pp. 014314 ◽

Cited By ~ 5

Author(s):

E. Galbis ◽

J. Douady ◽

E. Jacquet ◽

E. Giglio ◽

B. Gervais

Keyword(s):

Potential Energy ◽

Orbit Coupling ◽

Potential Energy Curves ◽

Rare Gas ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Gas Molecules

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The energy-consistent method for the potential energy curves and the vibrational eigenfunctions of stable diatomic states

Molecular Physics ◽

10.1080/00268979709482078 ◽

1997 ◽

Vol 92 (1) ◽

pp. 105-108 ◽

Cited By ~ 10

Author(s):

WEIGUO SUN

Keyword(s):

Potential Energy ◽

Potential Energy Curves ◽

Consistent Method

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Potential energy curves of low-lying states of HNO

Chemical Physics Letters ◽

10.1016/0009-2614(79)80330-9 ◽

1979 ◽

Vol 66 (3) ◽

pp. 523-526 ◽

Cited By ~ 17

Author(s):

Okio Nomura ◽

Suehiro Iwata

Keyword(s):

Potential Energy ◽

Potential Energy Curves

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Exploration of interlacing and avoided crossings in a manifold of potential energy curves by a unitary group adapted state specific multi-reference perturbation theory (UGA-SSMRPT)

The Journal of Chemical Physics ◽

10.1063/5.0054731 ◽

2021 ◽

Vol 155 (1) ◽

pp. 014101

Author(s):

Dibyajyoti Chakravarti ◽

Koustav Hazra ◽

Riya Kayal ◽

Sudip Sasmal ◽

Debashis Mukherjee

Keyword(s):

Perturbation Theory ◽

Potential Energy ◽

Unitary Group ◽

Potential Energy Curves ◽

Avoided Crossings

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Quantum mechanical study of potential energy curves of protons in hydrogen bonds of 7-azaindole dimer in the ground and excited states

Chemical Physics Letters ◽

10.1016/0009-2614(71)80405-0 ◽

1971 ◽

Vol 11 (4) ◽

pp. 539-541 ◽

Cited By ~ 17

Author(s):

V.I. Pechenaya ◽

V.I. Danilov

Keyword(s):

Hydrogen Bonds ◽

Potential Energy ◽

Excited States ◽

Potential Energy Curves ◽

Quantum Mechanical ◽

Mechanical Study ◽

Quantum Mechanical Study

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Potential energy curves of B(3π0+) and Y(O+) states of IBr

Journal of Physics B Atomic and Molecular Physics ◽

10.1088/0022-3700/9/12/021 ◽

1976 ◽

Vol 9 (12) ◽

pp. 2091-2096 ◽

Cited By ~ 1

Author(s):

B Couillaud ◽

A Ducasse ◽

L Garrido ◽

F Joly

Keyword(s):

Potential Energy ◽

Potential Energy Curves

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The calculation of potential-energy curves from band-spectroscopic data

Proceedings of the Physical Society ◽

10.1088/0959-5309/59/6/310 ◽

1947 ◽

Vol 59 (6) ◽

pp. 998-1008 ◽

Cited By ~ 522

Author(s):

A L G Rees

Keyword(s):

Potential Energy ◽

Spectroscopic Data ◽

Potential Energy Curves

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AN INVESTIGATION ON SHAPE EVOLUTION OF Ti ISOTOPES WITH HARTREE–FOCK–BOGOLIUBOV THEORY

Modern Physics Letters A ◽

10.1142/s0217732312501623 ◽

2012 ◽

Vol 27 (28) ◽

pp. 1250162 ◽

Cited By ~ 4

Author(s):

TUNCAY BAYRAM

Keyword(s):

Potential Energy ◽

Single Particle ◽

Potential Energy Curves ◽

Shape Evolution ◽

Shape Transition ◽

Hartree Fock ◽

Bogoliubov Theory ◽

Unstable Nuclei

Constrained Hartree–Fock–Bogoliubov theory with SLy4 and SLy5 Skyrme forces is used to investigate the shape transition between spherical and γ-unstable nuclei in 38–66 Ti . By examining potential energy curves and neutron single-particle levels of even–even Ti isotopes, 46,52,60 Ti are suggested as possible candidates of the nuclei with E(5) symmetry.

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