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Ureña, Francisco Partal; Gómez, M. Fernández; González, Juan Jesús López; Rajamanickam, N.

doi:10.1023/a:1002661027470

Cited by 22 publications

(5 citation statements)

References 11 publications

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“…We consider our best D e and r e values for the ground state of calcium monohydride to be 40.8 kcal/mol and 2.0035 Å at the DKH-C-RCCSD(T)/(cc-pCV5Z/ Ca aug-cc-pV5Z/ H ) level of theory, with corresponding experimental values of 41.1 kcal/mol (upper limit) and 2.0025 Å . The D e value of 53.5 kcal/mol obtained by Partal Ureña et al is certainly not realistic. Numerical solution of the rovibrational Schrödinger equation using the calculated potential energy curve at the C-MRCI+Q/(cc-pCV5Z/ Ca aug-cc-pV5Z/ H ) level of theory gave harmonic and anharmonic frequencies ω e = 1302.9 cm -1 and ω e x e = 18.5 cm -1 , which agree with the experimental values of 1298.34 and 19.10 cm -1 , respectively .…”

Section: Resultsmentioning

confidence: 85%

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A Theoretical Study of Calcium Monohydride, CaH: Low-Lying States and Their Permanent Electric Dipole Moments

Kerkines

Mavridis

2006

J. Phys. Chem. A

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Potential energy curves, energy parameters, and spectroscopic values for the X (2)Sigma(+), A (2)Pi, B (2)Sigma(+), a (4)Pi, and b (4)Sigma(+), states of CaH have been calculated using the multireference configuration interaction and coupled cluster levels of theory, while employing quantitative basis sets (of augmented quintuple-zeta quality) and taking also into account core/valence correlation and one-electron relativistic effects. For the ground (X (2)Sigma(+)) and the first two following excited states (A (2)Pi, B (2)Sigma(+)) of CaH, the permanent electric dipole moments have been calculated. Our best finite field dipole moment of the A (2)Pi state of 2.425 D (upsilon = 0) is in very good agreement with the experimental literature value of 2.372(12) D. However, a discrepancy is observed in the dipole moment of the X (2)Sigma(+) state. Our most extensive calculation gives mu = 2.623 D (upsilon = 0), which is considerably smaller than the experimental value of mu = 2.94(16) D (upsilon = 0). Small van der Waals minima were found for both "repulsive" quartet states. Spectroscopic constants and energy parameters for all states are in remarkable agreement with available experimental values.

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Section: Resultsmentioning

confidence: 85%

“…e Reference 8. f Density functional theory at the B3LYP/6-31++G** level, ω e = 1283 cm -1 , ref g Full CI+Core Polarization Potential, ref . h Reference 19. i Curve fitting to molecular constants using the Rydberg−Klein−Rees−Vanderslice potential, ref . j Optical Stark spectroscopy, ref .…”

Section: Resultsmentioning

confidence: 99%

A Theoretical Study of Calcium Monohydride, CaH: Low-Lying States and Their Permanent Electric Dipole Moments

Kerkines

Mavridis

2006

J. Phys. Chem. A

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“…In this manner, Morse (1929) potential yields reliable FC factor & r-centroid value for a band in an electronic transition involving low vibrational quantum numbers (Partal Urena et al, 2000). Therefore, we have calculated the Morse wave functions at the interval of 0.01 A in the range of 1.36 to 2.08Å for C → X of AlH, 0.85 to 2.15Å, 0.95 to 1.80Å and 0.96 to 1.68Å for b → a, C → A and C → A systems of BH respectively.…”

Section: Theory and Computational Proceduresmentioning

confidence: 93%

Astrophysically Useful Parameters for Some Vibronic Transitions of AlH and BH

Karthikeyan¹,

Raja²,

Rajamanickam³

et al. 2006

Astrophys Space Sci

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For molecular identification in astrophysical sources, an astrophysicist needs some spectroscopic parameters such as dissociation energy, vibrational or rotational temperature of the source, band or line wavelengths, transition probability parameters, etc. The Franck-Condon(FC) factors are proportional to the transition probabilities. In this study, the FC factors and r-centroids for the vibronic (vibration-electronic) transitions C 1 + → X 1 + of aluminium hydride (AlH), b 3 (−) → a 3 , C 1 + → A 1 & C 1 → 1 of boron hydride (BH) have been evaluated and the results are presented in tables which include band origin/head wavelengths. The physical & astrophysical significances of our evaluated FC factors & r-centroids have been discussed and the possible presence of AlH in sunspot umbral spectra is also predicted.

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“…9,10 Having the Morse potential energy curves, Morse wave functions are calculated at intervals of 0.01 Å for the range of r values from 1.42 to 2.32 Å for every observed vibrational levels of the states A and X involved in the A-X band system of BS molecule. 11 Once the wave functions are obtained, the FCFs can be calculated by integrating Equation 1.…”

Section: Franck-condon Factor and R-centroidmentioning

confidence: 99%