✦ LIBER ✦

A theoretical study of biphenylene in its ground and excited states

✍ Scribed by J.C. Rayez; J.J. Dannenberg; E. Kassab; E.M. Evleth

Publisher: Elsevier Science
Year: 1980
Tongue: English
Weight: 681 KB
Volume: 68
Category: Article
ISSN: 0022-2860
DOI: 10.1016/0022-2860(80)80275-4

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Study of ground and excited states of do

Study of ground and excited states of doped polyacetylene

✍ G. P. Das; D. S. Dudis 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 116 KB 👁 2 views

Both theoretical and experimental studies in the past have indicated that the charge transport in doped polyacetylene is due primarily to traveling charged solitary waves along the polymer chain backbone accompanied by hopping from one chain to another. The conductivity in this model is still determ

Theoretical Study of the Electronic Exci

Theoretical Study of the Electronic Excited States of Tetracyanoethylene and Its Radical Anion

✍ Begoña Milián; Rosendo Pou-Amérigo; Manuela Merchán; Enrique Ortí 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 135 KB 👁 2 views

Ground and excited states of carboxyheme

Ground and excited states of carboxyheme: a SAC/SAC-CI study

✍ H. Nakatsuji; Y. Tokita; J. Hasegawa; M. Hada 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 545 KB

The SAC (symmetry adapted cluster)/SAC-CI method is applied to calculations of the ground and excited states of carboxyheme (Fef24N6On16). The excited states are calculated up to 7.8 eV. The calculated excitation energies and oscillator strengths reproduce well the electronic spectrum. The Q bands a

Ab initio study of the ground and excite

Ab initio study of the ground and excited states of HCP and its isomer HPC

✍ Elisheva Goldstein; Suqian Jin; M. Robyn Carrillo; Robert J. Cave 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 865 KB

The potential energy surface of HCP converting to HPC in its ground electronic state has been investigated with ab initiv methods at levels up to MP2/6-311G\*\*//MP4/6-3llG\*\* as well as TZV+ +\*\* CASSCF. All geometries are fully optimized and compare favorably to previous theoretical and experime

The Rotational Spectrum of Chloroform in

The Rotational Spectrum of Chloroform in Its Ground and Excited Vibrational States

✍ J.H. Carpenter; P.J. Seo; D.H. Whiffen 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 568 KB

The rotational spectrum of the ground state, the excited \(A\) states \(\nu_{3}, 2 \nu_{3}\) and probably \(\nu_{2}\), and the lowest \(E\) state \(v_{6}\) of \(\mathrm{CH}^{35} \mathrm{Cl}_{3}\) have been measured. The ground state microwave spectrum was analyzed to obtain nuclear quadrupole coupli

A theoretical study of the photodissocia

A theoretical study of the photodissociation of acetylene in its lowest excited singlet state

✍ Yoshihiro Osamura; Fujiko Mitsuhashi; Suehiro Iwata 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 353 KB

The potential energy surface of acetylene in its lowest excited singlet state (S,) is studied by using an ab initio MCSCF method to explore the mechanism of the photodissociation process, Predissociation leading to C2H and H suggested by the LIF spectrum is shown to occur on the single potential sur