Putting Photomechanical Switches to Work: An Ab Initio Multiple Spawning Study of Donor–Acceptor Stenhouse Adducts

2020 ◽  
Vol 11 (18) ◽  
pp. 7901-7907 ◽  
Author(s):  
D. M. Sanchez ◽  
U. Raucci ◽  
K. N. Ferreras ◽  
Todd J. Martínez
Keyword(s):  
Ab Initio ◽  
Multiple Spawning ◽  
Donor Acceptor

scholarly journals Nonadiabatic Dynamics of Photoexcited cis-Stilbene Using Ab Initio Multiple Spawning

2020 ◽  
Vol 124 (26) ◽  
pp. 5476-5487 ◽  
Author(s):  
Hayley Weir ◽  
Monika Williams ◽  
Robert M. Parrish ◽  
Edward G. Hohenstein ◽  
Todd J. Martínez
Keyword(s):  
Ab Initio ◽  
Nonadiabatic Dynamics ◽  
Multiple Spawning

Electron donor-acceptor complexes of I2 with diethyl ether and diethyl sulphide. An ab initio MO study

1996 ◽  
Vol 248 (3-4) ◽  
pp. 153-157 ◽  
Author(s):  
S. Salai Cheettu Ammal ◽  
S.P. Ananthavel ◽  
J. Chandrasekhar ◽  
P. Venuvanalingam ◽  
M.S. Hegde
Keyword(s):  
Ab Initio ◽  
Diethyl Ether ◽  
Electron Donor ◽  
Donor Acceptor ◽  
Ab Initio Mo

Computational Procedure of Lattice Energy Using the Ab Initio MO Method

2003 ◽  
Vol 02 (02) ◽  
pp. 233-244 ◽  
Author(s):  
Kanade Nagayoshi ◽  
Tohru Ikeda ◽  
Kazuo Kitaura ◽  
Shigeru Nagase
Keyword(s):  
Ab Initio ◽  
Molecular Crystals ◽  
Lattice Energy ◽  
Computational Procedure ◽  
Basis Set ◽  
Full Account ◽  
Packing Structure ◽  
Donor Acceptor ◽  
Ab Initio Mo ◽  
Experimental Values

Recently, we have proposed a computational procedure for calculations of lattice energies of molecular crystals using the ab initio MO method. This procedure does not use potential functions and is applicable to a variety of molecular crystals. The procedure has been successfully applied to calculation of packing structure of electron donor-acceptor complex, H3N–BF3, and hydrogen bonding crystal, CH3OH. In this work, we present a full account of the computational procedure. This method is applied to the packing structure calculations of hydrocarbon crystals, C2H2, C2H4 and C6H6. The lattice parameters optimized at the MP2/6-311++G** level are in good agreement with the experimental values. The basis set dependence of the lattice constants is also discussed for several crystals.

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