Structures and Electronic States of the Electron Donor-Acceptor Complexes NH3-X2 (X = F and Cl): An ab-Initio MO Study

1995 ◽  
Vol 34 (26) ◽  
pp. 6546-6549 ◽  
Author(s):  
Hiroto Tachikawa ◽  
Emiko Komatsu
Keyword(s):  
Ab Initio ◽  
Electron Donor ◽  
Electronic States ◽  
Donor Acceptor ◽  
Ab Initio Mo

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

Why Selenoxanthone Gives an MC with Bromine:  An Examination of Electronic States of Xanthones and Xanthenes by Electron Spectroscopy and ab Initio MO Calculations

1998 ◽  
Vol 63 (23) ◽  
pp. 8373-8379 ◽  
Author(s):  
Warô Nakanishi ◽  
Satoko Hayashi ◽  
Yoshiaki Kusuyama ◽  
Takeshi Negoro ◽  
Shigeru Masuda ◽  
...  
Keyword(s):  
Ab Initio ◽  
Electron Spectroscopy ◽  
Electronic States ◽  
Mo Calculations ◽  
Ab Initio Mo Calculations ◽  
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.

Ab Initio MO Analysis of the Excited Electronic States of High-Spin Quintet 2-Methylphenylene-1,3-dinitrene

2006 ◽  
Vol 45 (14) ◽  
pp. 2257-2260 ◽  
Author(s):  
Kenji Sugisaki ◽  
Kazuo Toyota ◽  
Kazunobu Sato ◽  
Daisuke Shiomi ◽  
Takeji Takui
Keyword(s):  
Ab Initio ◽  
High Spin ◽  
Electronic States ◽  
Excited Electronic States ◽  
Ab Initio Mo

An ab Initio MO Study on the Structures and Electronic States of Hydrogen-Bonded O3−HF and SO2−HF Complexes

2001 ◽  
Vol 40 (6) ◽  
pp. 1167-1171 ◽  
Author(s):  
Hiroto Tachikawa ◽  
Shigeaki Abe ◽  
Tetsuji Iyama
Keyword(s):  
Ab Initio ◽  
Electronic States ◽  
Ab Initio Mo ◽  
Hydrogen Bonded

Ab Initio MO Studies on Electronic States of DCNQI Molecules

1999 ◽  
Vol 103 (1) ◽  
pp. 266-270 ◽  
Author(s):  
Yutaka Imamura ◽  
Seiichiro Ten-no ◽  
Yoshitaka Tanimura
Keyword(s):  
Ab Initio ◽  
Electronic States ◽  
Ab Initio Mo
Sign in / Sign up

Export Citation Format

Share Document