Potential energy surfaces, quasiadiabatic channels, rovibrational spectra, and intramolecular dynamics of (HF)2 and its isotopomers from quantum Monte Carlo calculations

1991 ◽  
Vol 95 (1) ◽  
pp. 28-59 ◽  
Author(s):  
Martin Quack ◽  
Martin A. Suhm
Keyword(s):  
Monte Carlo ◽  
Potential Energy ◽  
Quantum Monte Carlo ◽  
Potential Energy Surfaces ◽  
Intramolecular Dynamics ◽  
Monte Carlo Calculations ◽  
Rovibrational Spectra ◽  
Energy Surfaces

Classical Trajectory Methods for Polyatomic Molecules

1997 ◽  
Vol 11 (09) ◽  
pp. 1067-1112 ◽  
Author(s):  
Thomas D. Sewell ◽  
Donald L. Thompson
Keyword(s):  
Monte Carlo ◽  
Potential Energy ◽  
Chemical Reactions ◽  
Potential Energy Surfaces ◽  
Classical Trajectory ◽  
Polyatomic Molecules ◽  
Intramolecular Dynamics ◽  
Energy Surfaces ◽  
Trajectory Methods

Monte Carlo classical trajectory methods for simulating intramolecular dynamics, including chemical reactions, in large polyatomic molecules are described. Methods for performing calculations corresponding to various kinds of experiments are discussed. Some approaches for formulating potential-energy surfaces are described.

Monte Carlo studies of aqueous solution of nitrogen using different potential energy surfaces

1986 ◽  
Vol 58 (1) ◽  
pp. 65-83 ◽  
Author(s):  
E.S. Fois ◽  
A. Gamba ◽  
G. Morosi ◽  
P. Demontis ◽  
G.B. Suffritti
Keyword(s):  
Aqueous Solution ◽  
Monte Carlo ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Monte Carlo Studies ◽  
Energy Surfaces
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