Ab initio MO calculation on the energy barrier for the penetration of a benzene ring by a helium atom. Model studies for the formation of endohedral He@C60+ complexes by high-energy bimolecular reactions

1992 ◽  
Vol 193 (1-3) ◽  
pp. 97-100 ◽  
Author(s):  
Jan Hrušák ◽  
Diethard K. Böhme ◽  
Thomas Weiske ◽  
Helmut Schwarz
Keyword(s):  
Ab Initio ◽  
Helium Atom ◽  
Benzene Ring ◽  
Energy Barrier ◽  
High Energy ◽  
Bimolecular Reactions ◽  
Model Studies ◽  
Atom Model ◽  
Mo Calculation ◽  
Ab Initio Mo

Force field in the methylamine molecule from ab initio MO calculation

1982 ◽  
Vol 96 (2) ◽  
pp. 313-330 ◽  
Author(s):  
Yoshiaki Hamada ◽  
Naoki Tanaka ◽  
Yoko Sugawara ◽  
Akiko Y. Hirakawa ◽  
Masamichi Tsuboi ◽  
...  
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Mo Calculation ◽  
Ab Initio Mo

Vibrational modes in thymine molecule from an ab initio MO calculation

1997 ◽  
Vol 53 (3) ◽  
pp. 393-407 ◽  
Author(s):  
Misako Aida ◽  
Motohisa Kaneko ◽  
Michel Dupuis ◽  
Toyotoshi Ueda ◽  
Koichi Ushizawa ◽  
...  
Keyword(s):  
Ab Initio ◽  
Vibrational Modes ◽  
Mo Calculation ◽  
Ab Initio Mo

Force field in the hydrazine molecule from ab initio MO calculation

1983 ◽  
Vol 99 (2) ◽  
pp. 245-262 ◽  
Author(s):  
Naoki Tanaka ◽  
Yoshiaki Hamada ◽  
Yoko Sugawara ◽  
Masamichi Tsuboi ◽  
Shigeki Kato ◽  
...  
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Mo Calculation ◽  
Ab Initio Mo

Microwave spectrum, conformer, and ab initio MO calculation of (E)-chloropropanone oxime

2000 ◽  
Vol 522 (1-3) ◽  
pp. 243-248 ◽  
Author(s):  
T. Sakaizumi ◽  
H. Imajo ◽  
T. Usami ◽  
N. Kuze ◽  
O. Ohashi ◽  
...  
Keyword(s):  
Ab Initio ◽  
Microwave Spectrum ◽  
Mo Calculation ◽  
Ab Initio Mo
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