๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Application of an economical method for the calculation of molecular correlation energies to the study of a potential energy surface: The HO2radical dissociation process

โœ Scribed by Jean -Yves Metz; Jacques Lievin


Publisher
Springer
Year
1983
Tongue
English
Weight
625 KB
Volume
62
Category
Article
ISSN
1432-2234

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


Kinetic study for the unimolecular disso
โœ Dong Nam Shin; Yong Sim Yoo; Chul Woong Park; Jae Won Hahn; Kihyung Song ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 490 KB

Unimolecular dissociations of CFaH into (1) CF2(1AI ) + HF, (2) CF 3 + H and (3) CF2H + F were studied by means of RRKM and PST calculations on an ab initio potential energy surface. Activation energies for the three channels (1), ( 2) and (3) are 73.95, 108.20 and 130.02 kcal/mol at G2 level, respe

Selection of the reduced virtual space f
โœ Carlos Sosa; Jan Geertsen; Gary W. Trucks; Rodney J. Bartlett; James A. Franz ๐Ÿ“‚ Article ๐Ÿ“… 1989 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 650 KB

Many-body perturbation theory and coupled-cluster calculations for the energy and dipole moment of Hz0 are performed using different techniques to reduce the virtual space. The optimized virtual orbital space (OVOS) method is compared with frozen natural orbitals (FNO), defined from a relaxed densit

Calculated potential energy surfaces for
โœ Y.Y. Bai; G.A. Segal ๐Ÿ“‚ Article ๐Ÿ“… 1988 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 357 KB

Ab initio configuration interaction calculations with full geometric optimization have been carried out for the electronic states of NCNO which dissociate to the ground states of CN and NO. Relative to the dissociation limit, barriers to dissociation of 2 I34 and 6986 cm-' are found for the 2 'A" an