Theoretical structure of the low lying electronic states of yttrium fluoride YF

Abdul-Al, Saleh; Korek, Mahmoud; Allouche, Abdul‐Rahman; Frécon, M. Aubert

doi:10.1016/j.chemphys.2005.03.024

Cited by 14 publications

(9 citation statements)

References 23 publications

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“…1 Σ + with the electron configuration σ 2 for neutral molecules, 2 Σ + with the electron configuration σ 1 for cationic molecules, 2 Δ with the electron configuration σ 2 δ 1 for anionic molecules are the ground states (Table 9). For neutral YF (Table1), the calculated bond distance 1.973 Å, vibrational frequency 612 cm −1 , and dissociation energy 6.57 eV are comparable with available experimental values 1.926 Å,63 1.928 Å,1 631 cm −1 ,63 6.2 eV,63 and theoretical studies by CASSCF/MRCI (1.928 Å),3 MCPF (2.00 Å, 6.86 eV),4 SDCI + Q (1.964 Å, 612 cm −1 ),6 and SDCI (6.37 eV) 6. However, the calculated dipole moment 2.566 D is much larger than experimental value 1.828 D 2.…”

Section: Resultssupporting

confidence: 82%

“…On the theoretical side, numerous studies were available for neutral YF. These include CASSCF (complete active space self‐consistent field) and MRCI + Q (multireference calculations single and double excitations plus Davidson's correction),3 MCPF (modified coupled pair functional),4 ab initio molecular orbital calculations,5 SDCI (single‐reference singles and doubles configuration interaction), SDCI + Q, and CPF (size‐consistent coupled‐pair functional) 6. In particular, systematic theoretical study by MCPF was available for neutral MF and MCl (M = Y to Pd) 4.…”

Section: Introductionmentioning

confidence: 99%

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Electronic structures and chemical bonding in 4d transition metal monohalides

Cheng

Wang

et al. 2007

J Comput Chem

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Bond distances, vibrational frequencies, dipole moments, dissociation energies, electron affinities, and ionization potentials of MX (XM = Y-Cd, X = F, Cl, Br, I) molecules in neutral, positively, and negatively charged ions were studied by density functional method, B3LYP. The bonding patterns were analyzed and compared with both the available data and across the series. It was found that besides ionic component, covalent bonds are formed between the 4d transition metal s, d orbitals, and the p orbital of halogen. For both neutral and charged molecules, the fluorides have the shortest bond distance, iodides the longest. Although the opposite situation is observed for vibrational frequency, that is, fluorides have the largest value, iodides the smallest. For neutral and anionic species, the dissociation energy tends to decrease with the increasing atomic number from Y to Cd, suggesting the decreasing or weakening of the bond strength. For cationic species, the trend is observed from Y to Ag.

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Section: Resultssupporting

confidence: 82%

Section: Introductionmentioning

confidence: 99%

Electronic structures and chemical bonding in 4d transition metal monohalides

Cheng

Wang

et al. 2007

J Comput Chem

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“…The D e experimental value for YF (163.8±3.2 kcal/mol) is slightly higher than the corresponding value for LaF (157.5±4.1 kcal/mol) but their experimental errors overlap. Regarding the equilibrium distances R e for ScF [47], YF [48], LaF [28], AcF [28] the trend is ScF (3.377 bohr) < YF (3.643 bohr) < LaF (3.829 bohr) < AcF (4.027 bohr) < E121F (4.10 bohr). Finally, if one compares the data from literature for ScF [47], LaF [49], YF [50] and results from this work then the trend observed for l e is ScF (1.50D) % YF (1.40D) < LaF (1.808D) < AcF (2.42D) < E121F…”

Section: Resultsmentioning

confidence: 94%

4-Component correlated all-electron study on Eka-actinium Fluoride (E121F) including Gaunt interaction: Accurate analytical form, bonding and influence on rovibrational spectra

Amador

Oliveira

Gargano

et al. 2016

Chemical Physics Letters

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A prolapse-free basis set for Eka-Actinium (E121, Z = 121), numerical atomic calculations on E121, spectroscopic constants and accurate analytical form for the potential energy curve of diatomic E121F obtained at 4-component all-electron CCSD(T) level including Gaunt interaction are presented. The results show a strong and polarized bond (%181 kcal/mol in strength) between E121 and F, the outermost frontier molecular orbitals from E121F should be fairly similar to the ones from AcF and there is no evidence of break of periodic trends. Moreover, the Gaunt interaction, although small, is expected to influence considerably the overall rovibrational spectra.

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“…[2][3][4][5][6][7][8][9][10][11] Low temperature matrix isolation studies have been performed 12,13 and theoretical investigations [14][15][16] have confirmed that these molecules exhibit a ground state symmetry of 1 ⌺ + , correlating to the M + ͑ns 2 ͒F − ͑3s 2 3p 6 ͒ ͑M = Sc, Y, or La͒ electronic configuration. High temperature thermal emission and laser spectroscopic investigations on these molecules have revealed several singlet-singlet and triplet-triplet transitions that have been rotationally analyzed, and spectroscopic constants have been determined.…”

Section: Introductionmentioning

confidence: 99%

Spin-forbidden cΣ1+3←XΣ+1 band system of YF

Nagarajan¹,

Morse²

2007

The Journal of Chemical Physics

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Optical spectra of jet-cooled diatomic YF have been recorded using resonant two-photon ionization spectroscopy. A vibrational progression corresponding to the c 3Sigma1+<--X 1Sigma+ system has been identified. The vibrational frequency omegae' and anharmonicity omegae'xe' of the c 3Sigma+ state are 546.70 and 2.45 cm-1, respectively. The 0-0, 1-0, and 2-0 bands of the c 3Sigma1+<--X 1Sigma+ system were rotationally resolved and analyzed, allowing the v'=0, 1, and 2 levels of the c 3Sigma1+ substate to be characterized. From these studies, Be'=0.269 81(3) cm-1, alphae'=0.001 72(3) cm-1, and re'=1.9979(1) A were obtained (1sigma error limits). For these levels the spin-spin coupling constant lambdav is identical within experimental error, as lambda=-22.5 cm-1. The spin-forbidden c 3Sigma1+<--X 1Sigma+ transition is made allowed by spin-orbit interaction between the c 3Sigma1+ and the B 1Pi states. Excited state lifetimes of the c 3Sigma1+ and the B 1Pi states have been measured as 7.11(41) and 0.133(15) micros, respectively. A spin-orbit analysis shows that the c 3Sigma1+ state is contaminated with 2% B 1Pi character, which is approximately sufficient to explain the 7 micros lifetime of the c 3Sigma1+ state.

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Theoretical structure of the low lying electronic states of yttrium fluoride YF

Cited by 14 publications

References 23 publications

Electronic structures and chemical bonding in 4d transition metal monohalides

Electronic structures and chemical bonding in 4d transition metal monohalides

4-Component correlated all-electron study on Eka-actinium Fluoride (E121F) including Gaunt interaction: Accurate analytical form, bonding and influence on rovibrational spectra

Spin-forbidden cΣ1+3←XΣ+1 band system of YF

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