๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

A theoretical study of acetylene: toward the complete characterization of the singlet ground state potential energy surface

โœ Scribed by Ph. Halvick; D. Liotard; J.C. Rayez

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
949 KB
Volume
177
Category
Article
ISSN
0301-0104

No coin nor oath required. For personal study only.

๐Ÿ“œ SIMILAR VOLUMES

A theoretical study of the photodissocia
A theoretical study of the photodissociation of acetylene in its lowest excited singlet state
โœ Yoshihiro Osamura; Fujiko Mitsuhashi; Suehiro Iwata ๐Ÿ“‚ Article ๐Ÿ“… 1989 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 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

Theoretical Characterization of Photoiso
Theoretical Characterization of Photoisomerization Channels of Dimethylpyridines on the Singlet and Triplet Potential Energy Surfaces
โœ Zexing Cao; Qianer Zhang; Sigrid D. Peyerimhoff ๐Ÿ“‚ Article ๐Ÿ“… 2001 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 224 KB ๐Ÿ‘ 1 views

Photoexcitations and photoisomerizations due to low-lying np\* and pp\* excited states of dimethylpyridines are investigated by density functional theory, CASSCF, CASPT2 and MRCI methodologies. Mechanistic details for the formation of Dewar dimethylpyridines and the interconversions of dimethylpyrid

Ab initio studies of the ground-state po
Ab initio studies of the ground-state potential energy surface of formamide
โœ Gregory M. Wright; Richard J. Simmonds; David E. Parry ๐Ÿ“‚ Article ๐Ÿ“… 1988 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 399 KB

A b initio calculations employing a standard double-zeta basis set augmented with various polarization functions have been used to investigate the lowest energy region of the ground-state potential energy surface of the formamide molecule. Hartree-Fock calculations with only d polarization functions

The ground state potential energy surfac
The ground state potential energy surface of methyl fluoride dimer
โœ Ahmed A. Hasanein ๐Ÿ“‚ Article ๐Ÿ“… 1984 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 524 KB

Potential energy surface for methyl fluoride dimer has been studied theoretically with ab initio molecular orbital method, using a 4-31G basis set. Dimer dissociation energies, Mulliken electronic populations, and dipole moments were obtained.

A potential energy surface for the elect
A potential energy surface for the electronic ground state of CO2
โœ Yuhui Lu; Daiqian Xie; Guosen Yan ๐Ÿ“‚ Article ๐Ÿ“… 2000 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 168 KB ๐Ÿ‘ 2 views

The potential energy surface for the electronic ground state of CO 2 is refined by means of a two-step variational procedure using the exact rovibrational Hamiltonian in the bond length-bond angle coordinates. In the refinement, the observed rovibrational energy levels for J = 0-4 below 16,000 cm -1