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Ab initio calculations on accurate dissociation energy, equilibrium geometry, and analytic potential energy function for the b3? state of 7LiH molecule

✍ Scribed by Deheng Shi; Yufang Liu; Jinfeng Sun; Zunlue Zhu; Xiangdong Yang


Book ID
115367331
Publisher
Optics InfoBase
Year
2005
Tongue
English
Weight
239 KB
Volume
3
Category
Article
ISSN
1671-7694

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Kinetic study for the unimolecular disso
✍ Dong Nam Shin; Yong Sim Yoo; Chul Woong Park; Jae Won Hahn; Kihyung Song πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 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