Three-dimensional ab initio potential-energy surface and rovibrational spectra of the H2–Kr complex

2005 ◽  
Vol 123 (13) ◽  
pp. 134323 ◽  
Author(s):  
Yanzi Zhou ◽  
Daiqian Xie
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Three Dimensional ◽  
Rovibrational Spectra

Distribution of reaction products (theory). VII. D+ + H2 → DH + H+ using an ab initio potential-energy surface

1969 ◽  
Vol 47 (21) ◽  
pp. 4097-4099 ◽  
Author(s):  
I. G. Csizmadia ◽  
J. C. Polanyi ◽  
A. C. Roach ◽  
W. H. Wong
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Three Dimensional ◽  
Classical Trajectory ◽  
Reaction Products ◽  
Trajectory Calculation

A three-dimensional classical trajectory calculation has been made of the dynamics of the reaction D+ + H2 → DH + H+. In contrast to earlier trajectory studies the potential-energy surface was obtained ab initio, consequently the results have predictive interest.

A three-dimensional potential energy surface for He+Cl2 (B 3Π0u+): Ab initio calculations and a multiproperty fit

1999 ◽  
Vol 111 (3) ◽  
pp. 997-1007 ◽  
Author(s):  
Jason Williams ◽  
Andreas Rohrbacher ◽  
Jeonghee Seong ◽  
Neelan Marianayagam ◽  
Kenneth C. Janda ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Energy Surface ◽  
Three Dimensional

scholarly journals Three-dimensional ab initio potential energy surface for He–O2

2000 ◽  
Vol 113 (21) ◽  
pp. 9562-9566 ◽  
Author(s):  
Gerrit C. Groenenboom ◽  
Izabela M. Struniewicz
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Three Dimensional

DEVELOPMENT OF A THREE-DIMENSIONAL AB INITIO POTENTIAL ENERGY SURFACE FOR THE He–Cl2(X) SYSTEM AND ITS APPLICATION TO SOLVATION STRUCTURES IN THE HenCl2 CLUSTERS

2005 ◽  
Vol 04 (01) ◽  
pp. 197-207 ◽  
Author(s):  
TOSHIYUKI TAKAYANAGI ◽  
MOTOYUKI SHIGA ◽  
TETSUYA TAKETSUGU
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Ground State ◽  
Energy Surface ◽  
Three Dimensional ◽  
Electronic Ground State ◽  
Basis Set ◽  
Electronically Excited ◽  
Electronic Ground

High-quality ab initio electronic structure calculations for the van der Waals interaction of He with Cl 2 in the electronic ground state have been carried out to develop a new three-dimensional potential energy surface for this system. The calculations were performed at the single and double excitation coupled-cluster level of theory with non-iterative perturbational treatment of triple excitations [CCSD(T)] with a very large basis set including an additional set of bond functions. The analytical potential surface developed were then used in the path-integral molecular dynamics calculations for the He n Cl 2 cluster, where quantum solvation structures of helium atoms in clusters were investigated. It has been found that the helium solvation structures are quite different between the electronic ground state and the electronically excited B 3Π state.

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