✦ LIBER ✦

The low-lying electronic states of OClO and ClOO

✍ Scribed by W. Craven; D.B. Knowles; J.N. Murrell; M.A. Vincent; J.D. Watts

Publisher: Elsevier Science
Year: 1985
Tongue: English
Weight: 552 KB
Volume: 116
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(85)80138-x

No coin nor oath required. For personal study only.

✦ Synopsis

Geometnes

of several states of Cl00 and OCIO have been calculated at the SCF level using a double-zeta plus polanzation basis set. Mulh-reference CI calculahons at these geometries have been used to grve energy separations It IS confirmed that the ground states of both Isomers are alabaucally correlated on the same potential surface ('A" m C, symmetry) and that the fust excited states (2A') are also adiabatically correlated. A previous suggestion that the first excited slurface may be reievant for understandlog chlorine-oxygen reactions is confiied_

📜 SIMILAR VOLUMES

The low-lying electronic states of LiB

✍ Alessandra Ricca; Charles W. Bauschlicher Jr. 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 464 KB

The spectroscopic constants for the triplet and singlet states of LiB below about 30000 cm-~ are determined using an intemally contracted multireference configuration-interaction approach. The ground state is 311 as found in previous work. Transitions between the 311 state and the (1)3E-, (2)3II, an

The low-lying electronic states of LiC

✍ Alessandra Ricca; Charles W. Bauschlicher Jr. 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 448 KB

The low-lying electronic states of Mg2+

✍ Alessandra Ricca; Charles W. Bauschlicher Jr. 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 318 KB

On the low-lying electronic states of Bi

On the low-lying electronic states of BiF

✍ K. Balasubramanian 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 503 KB

## Relativistic CI calculations on the low-lying states of BiF(O+, 1, 2, O+ (II)) arising from the Q\*P\* configuration are carried out. Comparison calculations of the X-s states without spin-orbit interaction (3Z-, IX+ and 'A) are also presented. These calculations enable the assignment of three

New Low-Lying Electronic States of LaF

✍ J. Vergès; C. Effantin; J. d'Incan; A. Bernard; E.A. Shenyavskaya 📂 Article 📅 1999 🏛 Elsevier Science 🌐 English ⚖ 68 KB

Much work has been devoted in the past to the spectroscopy of transition metal monohalides, essentially because they are of considerable interest in the fields of catalytic chemistry and high-temperature chemistry. In particular, diatomic compounds of group IIIb atoms, Sc, Y, and La, were the best s

Low-lying electronic states of magnesium

Low-lying electronic states of magnesium hydride

✍ Walter J. Balfour; Hugh M. Cartwright 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 460 KB