An ab initio study of some structural features and the rotational barriers in performic acid, formic acid and hydrogen peroxide

1981 ◽  
Vol 71 ◽  
pp. 327-341 ◽  
Author(s):  
Charles W. Bock ◽  
Philip George ◽  
Mendel Trachtman
Keyword(s):  
Hydrogen Peroxide ◽  
Formic Acid ◽  
Ab Initio ◽  
Structural Features ◽  
Performic Acid ◽  
Ab Initio Study ◽  
Rotational Barriers

A spectroscopic and ab initio study of the hydrogen peroxide–formic acid complex: hindering the internal motion of H2O2

2018 ◽  
Vol 20 (33) ◽  
pp. 21345-21351 ◽  
Author(s):  
Leo Yuxiu Li ◽  
Nathan A. Seifert ◽  
Fan Xie ◽  
Matthias Heger ◽  
Yunjie Xu ◽  
...  
Keyword(s):  
Hydrogen Peroxide ◽  
Formic Acid ◽  
Ab Initio ◽  
Internal Motion ◽  
Ab Initio Study ◽  
Acid Complex

Hydrogen peroxide imprints its chirality onto the H2O2–formic acid complex, which results in an asymmetric tunnelling potential.

Electron Affinity of Hydrogen Peroxide and the [H2,O2]•-Potential Energy Surface. A Comparative DFT and ab Initio Study

1996 ◽  
Vol 100 (1) ◽  
pp. 100-110 ◽  
Author(s):  
Jan Hrušák ◽  
Heike Friedrichs ◽  
Helmut Schwarz ◽  
Holy Razafinjanahary ◽  
Henry Chermette
Keyword(s):  
Hydrogen Peroxide ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Electron Affinity ◽  
Energy Surface ◽  
Ab Initio Study

An ab initio study of the structure and methyl rotational barriers of methylphosphonic dihalides

2005 ◽  
Vol 718 (1-3) ◽  
pp. 105-109 ◽  
Author(s):  
Antônio C.P. Barbosa ◽  
Itamar Borges ◽  
Whei Oh Lin
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Rotational Barriers

Rotational barriers in the guanidinium ion: an ab initio study

1978 ◽  
Vol 54 (3) ◽  
pp. 547-550 ◽  
Author(s):  
Joseph F Captaini ◽  
L Pedersen
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Rotational Barriers
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