Towards understanding the molecular internal rotations and vibrations and chemical reactions through the profiles of reactivity and selectivity indices: an ab initio SCF and DFT study

Author： Chattaraj Pratim K.   Gutiérrez-Oliva Soledad   Jaque Pablo   Toro-Labbé Alejandro  

Publisher： Taylor & Francis Ltd

ISSN： 1362-3028

Source： Molecular Physics, Vol.101, Iss.18, 2003-09, pp. : 2841-2853

Disclaimer: Any content in publications that violate the sovereignty, the constitution or regulations of the PRC is not accepted or approved by CNPIEC.

Previous Menu Next

Abstract

Related content

An ab initio molecular orbital study of the electronically excited and cationic states of the ozone molecule and a comparison with spectral data

By Palmer Michael H.   Nelson Alistair D.  

Molecular Physics, Vol. 100, Iss. 22, 2002-11 ,pp. : 3601-3614

Taylor & Francis Ltd

Access to resources Recommend Favorite

Generalised hydrodynamic description of the time correlation functions of liquid metals: ab initio molecular dynamics study

By Bryk Taras   Ruocco Giancarlo  

Molecular Physics, Vol. 111, Iss. 22-23, 2013-12 ,pp. : 3457-3464

Taylor & Francis Ltd

Access to resources Recommend Favorite

Ab initio study of the aromaticity of hydrogenated fullerenes

By Lier G.   Proft F.   Geerlings P.  

Physics of the Solid State, Vol. 44, Iss. 3, 2002-03 ,pp. : 588-592

MAIK Nauka/Interperiodica

Access to resources Recommend Favorite

Ab Initio Calculations of the Oscillations of a Clarinet

By Schumacher R. T.  

Acta Acustica united with Acustica, Vol. 48, Iss. 2, 1981-05 ,pp. : 71-85

S. Hirzel Verlag

Access to resources Recommend Favorite

Excited state proton transfer and internal conversion in o-hydroxybenzaldehyde: new insights from non-adiabatic ab initio molecular dynamics

By Doltsinis Nikos L.  

Molecular Physics, Vol. 102, Iss. 5, 2004-03 ,pp. : 499-506

Taylor & Francis Ltd

Access to resources Recommend Favorite