Laser-Induced Desorption of CO from Cr2O3(0001):  Ab Initio Calculation of the Four-Dimensional Potential Energy Surface for an Intermediate Excited State

Mikhail Pykavy; Stephan Thiel; Thorsten Klüner

doi:10.1021/jp026597h

Laser-Induced Desorption of CO from Cr2O3(0001): Ab Initio Calculation of the Four-Dimensional Potential Energy Surface for an Intermediate Excited State

The Journal of Physical Chemistry B ◽

10.1021/jp026597h ◽

2002 ◽

Vol 106 (48) ◽

pp. 12556-12562 ◽

Cited By ~ 21

Author(s):

Mikhail Pykavy ◽

Stephan Thiel ◽

Thorsten Klüner

Keyword(s):

Excited State ◽

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Ab Initio Calculation ◽

Energy Surface

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Ab initio calculation of the ground (1A′) potential energy surface and theoretical rate constant for the Si+O2→SiO+O reaction

The Journal of Chemical Physics ◽

10.1063/1.1594172 ◽

2003 ◽

Vol 119 (8) ◽

pp. 4237-4250 ◽

Cited By ~ 17

Author(s):

F. Dayou ◽

A. Spielfiedel

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Rate Constant ◽

Ab Initio Calculation ◽

Energy Surface

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Ab initio calculation of the intermolecular potential energy surface of (CO2)2 and first applications in simulations of fluid CO2

Chemical Physics ◽

10.1016/s0301-0104(96)00282-0 ◽

1996 ◽

Vol 213 (1-3) ◽

pp. 253-261 ◽

Cited By ~ 31

Author(s):

Marc Welker ◽

Gerold Steinebrunner ◽

Jan Solca ◽

Hanspeter Huber

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Ab Initio Calculation ◽

Energy Surface ◽

Intermolecular Potential

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Ab initio study of the potential energy surface of the lowest A1 symmetry excited state of H2S

Chemical Physics ◽

10.1016/0301-0104(76)80008-0 ◽

1976 ◽

Vol 13 (3) ◽

pp. 257-263 ◽

Cited By ~ 17

Author(s):

Françoise Flouquet

Keyword(s):

Excited State ◽

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Ab Initio Study

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Ab initio calculation of stationary points on the HF2 potential energy surface

Chemical Physics Letters ◽

10.1016/s0009-2614(98)01232-9 ◽

1999 ◽

Vol 299 (2) ◽

pp. 145-150 ◽

Cited By ~ 17

Author(s):

Martina Bittererová ◽

Stanislav Biskupič

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Ab Initio Calculation ◽

Energy Surface ◽

Stationary Points

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Refined ab initio calculation of the potential energy surface of the He–H2 interaction with special emphasis to the region of the van der Waals minimum

The Journal of Chemical Physics ◽

10.1063/1.440324 ◽

1980 ◽

Vol 73 (4) ◽

pp. 1880-1897 ◽

Cited By ~ 195

Author(s):

Wilfried Meyer ◽

Puthugraman C. Hariharan ◽

Werner Kutzelnigg

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Ab Initio Calculation ◽

Energy Surface ◽

Van Der Waals

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Theoretical Study of the Metal Oxidation Reaction Ti + O2→ TiO + O: Ab Initio Calculation of the Potential Energy Surface and Classical Trajectory Analysis

The Journal of Physical Chemistry A ◽

10.1021/jp014568l ◽

2002 ◽

Vol 106 (17) ◽

pp. 4350-4357 ◽

Cited By ~ 3

Author(s):

Hideo Sakurai ◽

Shigeki Kato

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Ab Initio Calculation ◽

Oxidation Reaction ◽

Trajectory Analysis ◽

Energy Surface ◽

Theoretical Study ◽

Classical Trajectory ◽

Metal Oxidation

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Ab initio calculation of the potential energy surface and cross sections for the reactions Ne+2 + He → NeHe+ + Ne and Ne+2 + Ne + He

Chemical Physics ◽

10.1016/0301-0104(79)85188-5 ◽

1979 ◽

Vol 43 (2) ◽

pp. 197-204 ◽

Cited By ~ 5

Author(s):

P.J. Kuntz ◽

M. Doran ◽

I.H. Hillier

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Cross Sections ◽

Ab Initio Calculation ◽

Energy Surface

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Accurate High-Level Ab Initio-Based Global Potential Energy Surface and Quantum Dynamics Calculation for the First Excited State of CH2+

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.1c02413 ◽

2021 ◽

Author(s):

Hongyu Ma ◽

Chengyuan Zhang ◽

Yuzhi Song ◽

Fengcai Ma ◽

Yongqing Li

Keyword(s):

Excited State ◽

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Quantum Dynamics ◽

Energy Surface ◽

First Excited State ◽

Dynamics Calculation ◽

High Level

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Ab initio calculation of the potential energy surface for the large-amplitude bending and symmetric stretching vibration in the electronic ground state of XeF2

Zeitschrift für Physik D ◽

10.1007/bf01426414 ◽

1996 ◽

Vol 36 (3-4) ◽

pp. 285-291 ◽

Cited By ~ 4

Author(s):

C. M. Marian ◽

M. Perić

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Ground State ◽

Large Amplitude ◽

Ab Initio Calculation ◽

Energy Surface ◽

Electronic Ground State ◽

Stretching Vibration ◽

Electronic Ground

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Force constants derived from potential energy surface of HT16O (H16OT) using ab initio calculation method

Molecular Constants Mostly from Infrared Spectroscopy ◽

10.1007/978-3-662-49327-4_115 ◽

2016 ◽

pp. 370-371

Author(s):

G. Guelachvili ◽

N. Picqué

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Calculation Method ◽

Ab Initio Calculation ◽

Energy Surface ◽

Force Constants

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