𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Stretch-Bender Calculations of the Rovibronic Energies in the X̃2B1 Electronic Ground State of NH2

✍ Scribed by Alexander Alijah; Geoffrey Duxbury

Publisher
Elsevier Science
Year
2002
Tongue
English
Weight
180 KB
Volume
211
Category
Article
ISSN
0022-2852

No coin nor oath required. For personal study only.

✦ Synopsis

The extended stretch-bender Hamiltonian, incorporating spin-orbit coupling and overall rotation, has been used to calculate the spin-vibronic structure of the X 2 B 1 state of NH 2 up to the barrier to linearity of this state. A detailed comparison has been made with experimental measurements of these rovibronic states, the majority of which are due to Vervloet and his collaborators. We have shown that, in order to fit the variation of the vibronic spin-orbit coupling constant over the whole of this energy regime, the effective linear molecule spin-orbit coupling constant, A SO , must be increased from the earlier value of 50 cm -1 of Ch. Jungen, K.-E. J. Hallin, and A. Merer (Mol. Phys. 40, 65-94 (1980)) to 61.6 cm -1 . Evidence has also been provided for the large quenching of the spin-orbit coupling as the molecule bends, reflected in the large valuee of g K = 6 cm -1 . The pattern of calculated spinrovibronic levels, including the effects of spin uncoupling, is in good agreement with that measured experimentally.

📜 SIMILAR VOLUMES

Stretch-Bender Calculations of the Rovib
Stretch-Bender Calculations of the Rovibronic Energies in the Excited, Ã2A1, Electronic State of NH2 and of the Near-Resonant High-Lying Levels of the X̃2B1 State
✍ Geoffrey Duxbury; Alexander Alijah 📂 Article 📅 2002 🏛 Elsevier Science 🌐 English ⚖ 266 KB

The extended stretch-bender Hamiltonian, incorporating spin-orbit coupling and overall rotation, has been used to calculate the spin-vibronic structure of the rovibronic energies in the region where the vibronic states of the excited à 2 A 1 electronic state of NH 2 interact with near-resonant high-

Renner–Teller and Spin–Orbit Interaction
Renner–Teller and Spin–Orbit Interactions between the Ã2A1 and the X̃2B1 States of NH2: The Stretch-Bender Approach
✍ Alexander Alijah; Geoffrey Duxbury 📂 Article 📅 2002 🏛 Elsevier Science 🌐 English ⚖ 152 KB

The stretch-bender model, developed originally to describe the effects of stretch-bend interactions and Renner-Teller coupling in symmetrical triatomic molecules, has been extended to incorporate the effects of spin-orbit interaction and of overall rotation. A comparison is made between the treatmen

Microwave Spectrum of the PD2Radical in
Microwave Spectrum of the PD2Radical in the2B1Ground Electronic State
✍ Tsuyoshi Hirao; Shin-ichi Hayakashi; Satoshi Yamamoto; Shuji Saito 📂 Article 📅 1998 🏛 Elsevier Science 🌐 English ⚖ 317 KB

The rotational spectrum of the PD 2 radical in the 2 B 1 ground electronic state was observed in the region 165-463 GHz using a source-modulated microwave spectrometer. The PD 2 radical was generated in a free-space absorption cell by a dc glow discharge of D 2 over red phosphorus grains which were

The Effects of Nonzero Total Electron Sp
The Effects of Nonzero Total Electron Spin in theX̃3B1State of Methylene CH2
✍ Igor N. Kozin; Per Jensen 📂 Article 📅 1997 🏛 Elsevier Science 🌐 English ⚖ 248 KB

We report here how we have incorporated the effects of a nonzero total electron spin in the MORBID Hamiltonian and computer program [P. Jensen, J. Mol. Spectrosc. 128, 478-501 (1988); J. Chem. Soc. Faraday Trans. 2 84, 1315-1340 (1988); in "Methods in Computational Molecular Physics" (S. Wilson and

Fourier Transform Spectra of the E2Πu–X2
Fourier Transform Spectra of the E2Πu–X2Πg(3/2) System of CuCl2: 2. Rovibronic Levels of the Ground State up to 4000 cm−1
✍ E. Bosch; P. Crozet; A.J. Ross; J.M. Brown 📂 Article 📅 2000 🏛 Elsevier Science 🌐 English ⚖ 168 KB

High-resolution Fourier transform spectra of the laser-induced fluorescence of 63 Cu 37 Cl 2 produced in a cell have been recorded following excitation of a single vibronic level of the E 2 ⌸ u electronic state. Fluorescence occurs in combination bands 1 v1 vЈ 1 2 v2 vЈ 2 3 v3 vЈ 3 to a broad spread

Ab Initio Study of the Renner-Teller Eff
Ab Initio Study of the Renner-Teller Effect in the X2Πu Electronic State of B2H+2
✍ M. Peric; B. Engels; S.D. Peyerimhoff 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 425 KB

A variational approach is applied to calculate the vibronic energy levels and the corresponding wavefunctions for the \(X^{2} I_{u}\) electronic state of \(\mathrm{B}_{2} \mathrm{H}_{2}^{+}\). The potential surfaces involving variations of the symmetric B-H stretching, B-B stretching, trans- and cis