A quantum chemical study for the multichannel reaction PH2+PH2

Pimentel, André Silva; Viana, Rommel B.

doi:10.1016/j.chemphys.2007.02.014

Cited by 9 publications

(1 citation statement)

References 29 publications

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“…The good quality of our predicted values are also extended to the description of the ZPVE (i.e., the experimental value is 14.59 kcal mol À1 [69] and the predicted value was 14.98 kcal mol À1 ). A comparison of our results to previously published theoretical results indicate that our calculated values exhibited a higher performance compared to other Post-Hartree-Fock methods, such as CCSD [70][71][72], QCISD [70][71][72], CCSD(T) and CCSD(T)-F12a [73], for the description of the harmonic frequencies. By comparing the dipole moment and the rotational constants calculated with the B3LYP functional, the error in the prediction was less than 1% [74,75].…”

Section: Resultsmentioning

confidence: 46%

Interaction between PH3 and small water clusters: Understanding the electronic and spectroscopic properties

Viana

Silva

2015

Computational and Theoretical Chemistry

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Section: Resultsmentioning

confidence: 46%

Interaction between PH3 and small water clusters: Understanding the electronic and spectroscopic properties

Viana

Silva

2015

Computational and Theoretical Chemistry

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Molecular properties of the PCO radical: heat of formation and the isomerization pathways

et al. 2014

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The potential energy surface of [P,C,O] system in the ground state was investigated by quantum chemical methods. Four different isomers were characterized at the B3LYP/aug-cc-pVTZ: COP (i1), cPCO (i2), PCO (i3), and CPO (i4). The linear species i3 is the global minimum in the ground state surface, while i4 is a bent structure, and i2 is a cyclic isomer. In view to evaluate the bond nature of each isomer, a QTAIM and a NBO analyses were applied. The triangular species presents a ring critical point which confirms its cyclic structure instead of a T-shape one. The stability increases in the following order: i3 > i2 > i1 > i4. The energy gap between i3 and i2 ranges from 49.20 to 51.15 kcal mol(-1). The reaction barrier energies that converge into the direction of i3 showed values around 10 kcal mol(-1), while the reverse barriers are considerably large (62.85 kcal mol(-1)). The i3 heat of formation at 298 K ranges from 11.83 to 19.41 kcal mol(-1).

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The CH3PH2 and CH3PH isomers: isomerization, hydrogen release, thermodynamic, and spectroscopy properties

Viana

Silva

2014

J Mol Model

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In this study was performed a quantum chemical investigation of the methylphosphine molecule and its radical, which may show potential implications in interstellar processes, and may be crucial atmospheric tracer gasses in the atmosphere of Giant planets. The analyses were performed with the density functional theory and coupled cluster methods. The anharmonic vibrational modes were predicted for all the isomers. The atomic charge distribution was analyzed with different methodologies and some methods fail to establish the correct sign for phosphorous atom charges. The CH2PH2/CH3PH and CHPH3/CH3PH energy gap is 16.45-17.43 and 67.05-69.02 kcal mol(-1), respectively. The CH2PH3/CH3PH2 energy difference ranges from 44.62 to 50.05 kcal mol(-1). The ionization energy predicted with the W1BD method for CH3PH and CH3PH2 are 8.73 and 9.01 eV, respectively. The heat of formation at 298 K for each molecule were calculated in kcal mol(-1): CH3PH (24.16-25.27), CH2PH2 (41.20-42.47), CHPH3 (92.50-94.23), CH3PH2 (-4.73-2.83) and CH2PH3 (40.03-42.55). The rotational energy barriers for CH3PH2 and CH2PH3 are 1.65 and 2.81 kcal mol(-1), respectively. The CHPH3→CH2PH2 unimolecular arrangement presents a barrier energy of 29.89 kcal mol(-1), whereas CH3PH→CH2PH2 is accessible overcoming a barrier of 42.42 kcal mol(-1). The H2-release routes for CH2PH2 from carbon and phosphorous atoms show a barrier of 98.19 and 46.67 kcal mol(-1), respectively. For the CH3PH2→CH2PH3 isomerization, an energy barrier of 94.00 kcal mol(-1) was predicted, while for the H2-release pathway for CH3PH2 it is necessary to pass a potential energy barrier of 97.56 kcal mol(-1).

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A quantum chemical study for the multichannel reaction PH2+PH2

Cited by 9 publications

References 29 publications

Interaction between PH3 and small water clusters: Understanding the electronic and spectroscopic properties

Interaction between PH3 and small water clusters: Understanding the electronic and spectroscopic properties

Molecular properties of the PCO radical: heat of formation and the isomerization pathways

The CH3PH2 and CH3PH isomers: isomerization, hydrogen release, thermodynamic, and spectroscopy properties

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