𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab initio study of the electronic structure and spectrum of the S2N− ion

✍ Scribed by A.B. Sannigrahi; S.D. Peyerimhoff

Publisher
Elsevier Science
Year
1990
Tongue
English
Weight
249 KB
Volume
175
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

The ground-state electronic structure. vertical excitation energies and associated oscillator strengths or lifetimes have been calculated for the S,N-ion by the ab mitio MRD CI method using a basis set of near Hartree-Fock quality. At the highest level oftheory (estimated full CI), S2N-1s predicted to have a symmetric bent structure with L SNS= 123" and r(N-S) = I .66 A. The calculated electronic spectrum is in good agreement with the experimental data, where available.

📜 SIMILAR VOLUMES

Ab initio CI study of the electronic str
Ab initio CI study of the electronic structure and spectrum of the dibromide ion
✍ A.B. Sannigrahi; S.D. Peyerimhoff 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 423 KB

The ground-state spectroscopic constants, vertical excitation energies and associated oscillator strengths or lifetimes have been calculated for the dibromide ion, Brc by the ab initio MRD CI method using a double-zeta Gaussian basis augmented with a set of diffuse p functions, together with an s an

An ab initio CI study of the electronic
An ab initio CI study of the electronic structure and spectrum of the trichloride ion
✍ A.B. Sannigrahi; S.D. Peyerimhoff 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 287 KB

The equilibrium geometry of the ground state (X 'xc,), vertical excitation energies and associated oscillator strengths or lifetimes have been calculated for the trichloride ion, Cl,, by the ab initio MRD CI method using a double-zeta plus polarization basis set. The calculated transition energies a

Ab initio study of the electronic spectr
Ab initio study of the electronic spectrum of dichlorocarbene CCl2
✍ Z.-L. Cai; X.-G. Zhang; X.-Y. Wang 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 627 KB

The equilibrium geometries, excitation energies, force constants and vibrational frequencies for seven low-lying electronic states X 'A,, 'B,, %,, 'AZ, 'A,, 'B, and 3B, of dichlorocarbene Ccl, have been calculated at the MRSDCI level with a double-zeta plus polarization basis set. Our calculated equ

Ab Initio Study of the Electronic Spectr
Ab Initio Study of the Electronic Spectrum of B2H2
✍ Miljenko Perić; Bojana Ostojić; Bernd Engels 📂 Article 📅 1997 🏛 Elsevier Science 🌐 English ⚖ 400 KB

The present paper represents the first part of an extensive theoretical study on the electronic spectrum of B 2 H 2 . The results of ab initio calculations of the vertical spectrum and the trans-and cis-bending potential curves for the lowlying triplet and singlet electronic states are reported. Spe

Ab Initio Study of the Electronic Spectr
Ab Initio Study of the Electronic Spectrum of B2H2
✍ Miljenko Perić; Bojana Ostojić; Bernd Engels 📂 Article 📅 1997 🏛 Elsevier Science 🌐 English ⚖ 323 KB

The results of ab initio calculations of the potential curves for the torsional motion, symmetric H-B stretching, and B-B stretching in low-lying valence-and Rydberg-character triplet and singlet electronic states of B 2 H 2 are reported. Particularly, the dissociation process B 2 H 2 r BH / BH out