Literature DB >> 22581059

Fully relativistic rovibrational energies and spectroscopic constants of the lowest X:(1)0(+)g, A':(1)2( u ), A:(1)1 ( u ), B':(1)0(-)u and B:(1)0(+)u states of molecular chlorine.

Daniel F S Machado1, Valter H C Silva, Cristiano S Esteves, Ricardo Gargano, Luiz G M Macedo, Kleber C Mundim, Heibbe C B de Oliveira.   

Abstract

The main goal of this paper is to present the rovibrational energies and spectroscopic constants of the Cl(2) molecular system in the relativistic states [Formula: see text], A':(1)2( u ), A:(1)1( u ), [Formula: see text] and [Formula: see text]. More precisely, we have evaluated the Cl(2) ω ( e ), ω ( e ) x ( e ), ω ( e ) y ( e ), α ( e ), γ ( e ) and B ( e ) rovibrational spectroscopic constants using two different procedures. The first was obtained by combining the rovibrational energies, calculated through solving Schrödinger's nuclear equation and the diatomic rovibrational energy equation. The second was obtained by using the Dunham method. The calculated properties are in good agreement with available experimental data.

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Year:  2012        PMID: 22581059     DOI: 10.1007/s00894-012-1429-9

Source DB:  PubMed          Journal:  J Mol Model        ISSN: 0948-5023            Impact factor:   1.810


  7 in total

1.  Multifractality, Levinthal paradox, and energy hypersurface.

Authors:  M A Moret; P G Pascutti; K C Mundim; P M Bisch; E Nogueira
Journal:  Phys Rev E Stat Nonlin Soft Matter Phys       Date:  2001-01-10

Review 2.  Atomic polarization in the photodissociation of diatomic molecules.

Authors:  A P Clark; M Brouard; F Quadrini; C Vallance
Journal:  Phys Chem Chem Phys       Date:  2006-10-31       Impact factor: 3.676

3.  Fully relativistic calculations on the potential energy surfaces of the lowest 23 states of molecular chlorine.

Authors:  Luiz Guilherme M de Macedo; Wibe A de Jong
Journal:  J Chem Phys       Date:  2008-01-28       Impact factor: 3.488

4.  Calculation of MP2 and coupled-cluster molecular properties using the q-integral method.

Authors:  H C B de Oliveira; F C Rangel; C S Esteves; F M C Vieira; K C Mundim
Journal:  J Phys Chem A       Date:  2009-12-31       Impact factor: 2.781

5.  Sorption of chlorinated solvents and degradation products on natural clayey tills.

Authors:  Cong Lu; Poul L Bjerg; Fengjun Zhang; Mette M Broholm
Journal:  Chemosphere       Date:  2011-04-02       Impact factor: 7.086

6.  Transformation of aromatic ether- and amine-containing pharmaceuticals during chlorine disinfection.

Authors:  Karen E Pinkston; David L Sedlak
Journal:  Environ Sci Technol       Date:  2004-07-15       Impact factor: 9.028

7.  Theoretical study of the UV photodissociation of Cl2: potentials, transition moments, extinction coefficients, and Cl*/Cl branching ratio.

Authors:  Daria B Kokh; Aleksey B Alekseyev; Robert J Buenker
Journal:  J Chem Phys       Date:  2004-06-22       Impact factor: 3.488

  7 in total
  3 in total

1.  The influence of the configuration of the (C70)2 dimer on its rovibrational spectroscopic properties: a theoretical survey.

Authors:  Rodrigo A L Silva; Sandro F de Brito; Daniel F S Machado; Valter H Carvalho-Silva; Heibbe C B de Oliveira; Luciano Ribeiro
Journal:  J Mol Model       Date:  2018-08-15       Impact factor: 1.810

2.  A novel analytical potential function for dicationic diatomic molecular systems based on deformed exponential function.

Authors:  Daniel F S Machado; Rodrigo A L Silva; Ana Paula de Oliveira; Valter H Carvalho-Silva; Ricardo Gargano; Luciano Ribeiro; Heibbe C B de Oliveira
Journal:  J Mol Model       Date:  2017-05-09       Impact factor: 1.810

3.  Alternative analytical forms to model diatomic systems based on the deformed exponential function.

Authors:  José Erinaldo da Fonsêca; Heibbe Cristhian B de Oliveira; Wiliam Ferreira da Cunha; Ricardo Gargano
Journal:  J Mol Model       Date:  2014-06-18       Impact factor: 1.810

  3 in total

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