Ab Initio Evaluation of the Potential Surface for General Base- Catalyzed Methanolysis of Formamide:  A Reference Solution Reaction for Studies of Serine Proteases

2000 ◽  
Vol 122 (22) ◽  
pp. 5354-5366 ◽  
Author(s):  
Marek Štrajbl ◽  
Jan Florián ◽  
Arieh Warshel
Keyword(s):  
Ab Initio ◽  
Serine Proteases ◽  
Potential Surface ◽  
Reference Solution ◽  
General Base ◽  
Solution Reaction

Ab initio study of the isomerization HNC → HCN. I. Ab initio calculation of the HNC ⇌ HCN potential surface and the corresponding energy levels

1983 ◽  
Vol 82 (3) ◽  
pp. 317-336 ◽  
Author(s):  
Miljenko Perić ◽  
Mirjana Mladenović ◽  
Sigrid D. Peyerimhoff ◽  
Robert J. Buenker
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Potential Surface ◽  
Energy Levels ◽  
Ab Initio Study

An analytical fit to an accurate ab initio (1A1) potential surface of H2O

1981 ◽  
Vol 54 (3) ◽  
pp. 365-374 ◽  
Author(s):  
Michael J. Redmon ◽  
George C. Schatz
Keyword(s):  
Ab Initio ◽  
Potential Surface

Temperature Dependence of the HO2+ ClO Reaction. 1. Reaction Kinetics by Pulsed Photolysis-Ultraviolet Absorption and ab Initio Studies of the Potential Surface

2000 ◽  
Vol 104 (2) ◽  
pp. 308-319 ◽  
Author(s):  
Scott L. Nickolaisen ◽  
Coleen M. Roehl ◽  
Lisa K. Blakeley ◽  
Randall R. Friedl ◽  
Joseph S. Francisco ◽  
...  
Keyword(s):  
Ab Initio ◽  
Temperature Dependence ◽  
Reaction Kinetics ◽  
Potential Surface ◽  
Ultraviolet Absorption ◽  
Pulsed Photolysis

scholarly journals Ab Initio Study of CO2 Capture Mechanisms in Monoethanolamine Aqueous Solution: Reaction Pathways from Carbamate to Bicarbonate

2013 ◽  
Vol 37 ◽  
pp. 400-406 ◽  
Author(s):  
Yoichi Matsuzaki ◽  
Hidetaka Yamada ◽  
Firoz A. Chowdhury ◽  
Takayuki Higashii ◽  
Shingo Kazama ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Ab Initio ◽  
Co2 Capture ◽  
Reaction Pathways ◽  
Ab Initio Study ◽  
Solution Reaction

Reaction dynamics of S([sup 1]D)+H[sub 2]/D[sub 2] on a new ab initio potential surface

2001 ◽  
Vol 114 (1) ◽  
pp. 320 ◽  
Author(s):  
Alexander S. Zyubin ◽  
Alexander M. Mebel ◽  
Sheng Der Chao ◽  
Rex T. Skodje
Keyword(s):  
Ab Initio ◽  
Potential Surface ◽  
Reaction Dynamics

ROTATIONAL ALIGNMENT OF PRODUCT MOLECULES FROM THE REACTION Ca + HCl→CaCl + H

2011 ◽  
Vol 10 (01) ◽  
pp. 19-29 ◽  
Author(s):  
PING-YING TANG ◽  
DONG-LIN LI ◽  
MENG-MENG WU ◽  
BI-YU TANG
Keyword(s):  
Angular Distribution ◽  
Ab Initio ◽  
Collision Energy ◽  
Potential Surface ◽  
The State ◽  
Rotational Alignment ◽  
Angle Distribution ◽  
Rotational Excitation ◽  
Polar Plot ◽  
Trajectory Method

The product rotational polarization in the Ca + HCl→CaCl + H reaction at collision energy of 20 kcal/mol has been studied via the quasiclassical trajectory method on a new ab initio potential surface. The P(θ r ) distribution of angle between k and j′, and the dihedral angular distribution P(Φ r ) characterizing k - k′ - j′ correlation are discussed, the angle distribution P(θ r , Φ r ) of product rotational vectors in the form of polar plot in θ r and Φ r are shown. Furthermore, four PDDCSs (2π/σ)(dσ00/dωt), (2π/σ)(dσ20/dωt), (2π/σ)(dσ22+/dωt) and (2π/σ)(dσ21-/dωt) are also presented. The present calculations reveal that the product rotational alignment is very strong. Finally, the state distributions of the product CaCl are investigated. The results showed that the CaCl product was formed with high vibrational and rotational excitation.

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