𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Properties of the X 1Σ state of BF

✍ Scribed by Henry A. Kurtz; Kenneth D. Jordan

Publisher
Elsevier Science
Year
1981
Tongue
English
Weight
496 KB
Volume
81
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

A perturbation theoretxal approach for treating electron correlation has been used to calculate the potential energy curve and dipole moment function of BF near its equilibrium bond length. A dipole moment of 0.89 D (B-F> is predicted at R,.

When the bond is stretched by ~0.2 A the dipole reverses sign.

📜 SIMILAR VOLUMES

Second-order electric properties of the
Second-order electric properties of the X 1Σ+ state of AlH
✍ Geerd H.F. Diercksen; Andrzej J. Sadlej 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 477 KB

The dipole and quadntpole polarlzabilities of AlH are calculated with a large and property-adapted basis set of Gaussian functions by using the fourth-order MBPT approach. The results obtained at the experimental equilibrium value of the AlH bond distance,R,=3.114au, are ((u,),=43.86 au, ((r,,),=49.

Characterization of the c3Σ(+) State of
Characterization of the c3Σ(+) State of SCF - The c3Σ+-X1Σ+ System
✍ E.A. Shenyavskaya; J. Verges; A. Topouzkhanian; M.A. Lebeaultdorget; J. Dincan; 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 326 KB

Thermal emission of scandium monofluoride has been spectroscopically investigated at high resolution in the region \(7000-12000 \mathrm{~cm}^{-1}\) with a Fourier transform spectrometer. The predicted low-energy \(c^{3} \Sigma^{+}\)state is observed in a transition to the ground state; six bands of

The Radial Hamiltonians for the X1Σ+ and
The Radial Hamiltonians for the X1Σ+ and B1Σ+ States of HCl
✍ John A. Coxon; Photos G. Hajigeorgiou 📂 Article 📅 2000 🏛 Elsevier Science 🌐 English ⚖ 231 KB

The results from the separate analyses demonstrate clearly that the two hamiltonian operators are essentially equivalent, both achieving equally satisfactory representations of the spectral data, and furnishing virtually identical Born-Oppenheimer potential functions. Fully quantum-mechanical vibrat

Radiative lifetimes for the X 1Σ+ state
Radiative lifetimes for the X 1Σ+ state of NO+
✍ Harry Partridge; Stephen R. Langhoff; Charles W. Bauschlicher Jr. 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 329 KB

Calculations using large atomic natural orbital (ANO) basis sets and high levels of correlation treatment are employed to determine the radiative lifetime for the t= I-5 levels of the X 'Z+ state ofNO+. The theoretical lifetimes, which agree well with prewous theoretical estimates, are estimated to

Ab initio calculations of the properties
Ab initio calculations of the properties of NO+ in its ground electronic state X 1Σ+
✍ M. Fehér; P.A. Martin 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 428 KB

The potential energy curves, dipole, quadrupole, octopole and hexadecapole moment functions of the ground X 'Z+ state of NO+ have been calculated at Hartree-Fock, CASSCF, MR-CI and MP2 levels using a [ Ss6p3d] basis set In addition, dipole polansablhtles have also been calculated at the HF and MP2 l