The two-dimensional tunneling of hydrogen in a Norrish type II process of pentane-2-one is examined through a potential barrier obtained by means of ab initio molecular orbital methods with a $6-31G^*^*$ basis set and with a correction for electron correlation. The tunneling probability has been estimated using the WKB method with a polynomial function of the energy potential. Two-dimensional calculations lead to a lowering of the tunneling probability obtained by the conventional one-dimensional calculations provided the barrier oscillations are treated as anharmonic
Tunnelling controlled chemical reactions are those which preferably proceed through pathways with hi...
International audienceQuantum dynamics calculations of the ground state tunneling splitting and of t...
The enol-keto transition rate constants in 2\u2032-methylacetophenone observed by Grellmann et al. [...
The two-dimensional tunneling of hydrogen in a Norrish type II process of pentane-2-one is examined ...
The Norrish type II process in pentane-2-one was examined with ab initio molecular orbital calculati...
Intra-molecular hydrogen abstraction reactions were examined in pentane-2-thione in its lowest tripl...
Photoenolization of a ketone in its lowest triplet state was examined using the AM1 semiempirical mo...
Intramolecular gamma-hydrogen abstraction reactions were examined in pentane-2-one and 2-methyl-1-pe...
Author Institution: CASA theory of tunneling splitting in hydrogen-bonded systems and hydrogen tunne...
1. V. K. Babamov, Chem, Phys. Lett. 217, 254(1994) 2. V.K. Babamov and R. A. Marcus, J. Chem. Phys. ...
Abstract: We present a new algorithm for carrying out large-curvature tunneling calculations that ac...
It is commonly believed that it is unfavorable for adsorbed H atoms on carbonaceous surfaces to form...
An adiabatic reaction path for hydrogen abstraction from methane by methyl is computed by quantum ch...
The minimum energy path (MEP) for the addition of a hydrogen atom to N2 is characterized in CASSCF/e...
In this paper, I derived the important formulas to understand theoretically how quantum tunneling ar...
Tunnelling controlled chemical reactions are those which preferably proceed through pathways with hi...
International audienceQuantum dynamics calculations of the ground state tunneling splitting and of t...
The enol-keto transition rate constants in 2\u2032-methylacetophenone observed by Grellmann et al. [...
The two-dimensional tunneling of hydrogen in a Norrish type II process of pentane-2-one is examined ...
The Norrish type II process in pentane-2-one was examined with ab initio molecular orbital calculati...
Intra-molecular hydrogen abstraction reactions were examined in pentane-2-thione in its lowest tripl...
Photoenolization of a ketone in its lowest triplet state was examined using the AM1 semiempirical mo...
Intramolecular gamma-hydrogen abstraction reactions were examined in pentane-2-one and 2-methyl-1-pe...
Author Institution: CASA theory of tunneling splitting in hydrogen-bonded systems and hydrogen tunne...
1. V. K. Babamov, Chem, Phys. Lett. 217, 254(1994) 2. V.K. Babamov and R. A. Marcus, J. Chem. Phys. ...
Abstract: We present a new algorithm for carrying out large-curvature tunneling calculations that ac...
It is commonly believed that it is unfavorable for adsorbed H atoms on carbonaceous surfaces to form...
An adiabatic reaction path for hydrogen abstraction from methane by methyl is computed by quantum ch...
The minimum energy path (MEP) for the addition of a hydrogen atom to N2 is characterized in CASSCF/e...
In this paper, I derived the important formulas to understand theoretically how quantum tunneling ar...
Tunnelling controlled chemical reactions are those which preferably proceed through pathways with hi...
International audienceQuantum dynamics calculations of the ground state tunneling splitting and of t...
The enol-keto transition rate constants in 2\u2032-methylacetophenone observed by Grellmann et al. [...