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- M L Senent, S Fernández-Herrera, Y G Smeyers
- Spectrochimica acta. Part A, Molecular and…
- 2000

In the present paper, the roto-torsional energy levels of hydrogen peroxide are determined from ab initio calculations performed at the MP4(SDQ)/AUG-cc-pVTZ//MP4(SDQ)/cc-pVTZ+ ++ level. The rotational levels corresponding to the torsional states n = 0 and 1 are determined variationally up to J = 20. The flexible model used considers the roto-vibrational… (More)

- M L Senent, R Dominguez-Gomez, M Carvajal, M Villa
- The journal of physical chemistry. A
- 2012

From a vibrationally corrected 3D potential energy surface determined with highly correlated ab initio calculations (CCSD(T)), the lowest vibrational energies of two dimethyl-ether isotopologues, (12)CH(3)-(16)O-(12)CD(3) (DME-d(3)) and (12)CD(3)-(16)O-(12)CD(3) (DME-d(6)), are computed variationally. The levels that can be populated at very low… (More)

- H Massó, M L Senent, P Rosmus, M Hochlaf
- The Journal of chemical physics
- 2006

The ground and the electronically excited states of the C4 radical are studied using interaction configuration methods and large basis sets. Apart from the known isomers [l-C4(X(3)Sigmag (-)) and r-C4(X(1)Ag)], it is found that the ground singlet surface has two other stationary points: s-C4(X(1)Ag) and d-C4(X(1)A1). The d-C4 form is the third isomer of… (More)

- H Massó, M L Senent
- The journal of physical chemistry. A
- 2009

Structural and spectroscopy parameters of C(6) are determined with ab initio calculations confirming the existence of nine isomers. Those geometries with high stability (the linear, where the electronic ground state is a triplet (X(3)Sigma(g)(-)), and the slightly distorted cyclic singlet (X(1)A(1)')) are determined with CASPT2/CASSCF. The effect of the… (More)

- A Spielfiedel, M-L Senent, +5 authors N Feautrier
- The Journal of chemical physics
- 2009

The SO(2) molecule is detected in a large variety of astronomical objects, notably molecular clouds and star-forming regions. An accurate modeling of the observations needs a very good knowledge of the collisional excitation rates with H(2) because of competition between collisional and radiative processes that excite and quench the different rotational… (More)

- M L Senent, R Domínguez-Gómez, M Carvajal, I Kleiner
- The Journal of chemical physics
- 2013

Highly correlated ab initio calculations (CCSD(T)) are used to compute gas phase spectroscopic parameters of three isotopologues of the methyl acetate (CH(3)COOCH(3), CD(3)COOCH(3), and CH(3)COOCD(3)), searching to help experimental assignments and astrophysical detections. The molecule shows two conformers cis and trans separated by a barrier of 4457… (More)

- H Massó, V Veryazov, P-A Malmqvist, B O Roos, M L Senent
- The Journal of chemical physics
- 2007

In this paper, the structure and spectroscopic parameters of the C5 cluster are determined using multiconfigurational quantum chemical methods as implemented in the MOLCAS software. A number of spectroscopic properties (band center positions, l-doubling parameters, and rotational constants) have been characterized. From the new results, the assignments of… (More)

- M Mogren Al-Mogren, M L Senent, M Hochlaf
- The Journal of chemical physics
- 2013

We present a theoretical investigation of neutral and ionic C7 molecules. Since carbon chains present isomerism and the number of possible structures increases fast with the number of carbon atoms, a B3LYP∕aug-cc-pVTZ search of stationary points has been achieved. For C7, we found twelve minimal structures. Among these forms, eleven C7 isomers are located… (More)

- S Dalbouha, M L Senent, N Komiha, R Domínguez-Gómez
- The Journal of chemical physics
- 2016

Various astrophysical relevant molecules obeying the empirical formula C2H3NO are characterized using explicitly correlated coupled cluster methods (CCSD(T)-F12). Rotational and rovibrational parameters are provided for four isomers: methyl isocyanate (CH3NCO), methyl cyanate (CH3OCN), methyl fulminate (CH3ONC), and acetonitrile N-oxide (CH3CNO). A CH3CON… (More)

- A Ben Houria, O Yazidi, N Jaidane, M L Senent, M Hochlaf
- The Journal of chemical physics
- 2012

Accurate ab initio calculations are performed to investigate the stable isomers of [MgO(3)](+) and its lowest electronic states at both molecular and asymptotic regions. The calculations are done using large basis sets and configuration interaction methods including the complete active space self-consistent field, the internally contracted multi-reference… (More)