𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Theoretical studies of carbonyl photochemistry. I. ab initio potential energy surfaces for the photodissociation H2CO*→H + HCO

✍ Scribed by D.M. Hayes; K. Morokuma


Publisher
Elsevier Science
Year
1972
Tongue
English
Weight
493 KB
Volume
12
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


An AB initio study of the potential surf
✍ Svein Sæbø 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 364 KB

The poteniiaI surface for the reaction H,CN+H\* -HCN+H + Hz has been studieu by ab initio SCF calculations, using gaussian-type basis functions. A saddle point on the surface has been found, and a reaction path is proposed to explain the observed reIease tii kinetic energy.

An ab initio molecular orbital study of
✍ Larry A. Curtiss; David L. Drapcho; John A. Pople 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 577 KB

The NeH potentiaI energy surface has been examined by ab initio molncuiar orbital theory usin8 the 6-3 lG\*\* basis set with correlation enem ev&ated by MQIIer-Plesset perturbation theory to fourth order. The AE for N2H + N2 + H is -14.4 kcal mol-' and the barrier to dissociation is 10.5 kcal mol-r

The computation of the potential energy
✍ Branko S. Jursic 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 137 KB 👁 2 views

The reaction energy profile for H q OH ¬ H q H O was computed 2 2 using HF, MP2, MP4, QCISD, G1, G2, and G2MP2 ab initio methods. In addition, the Ž . B3LYP, B3P86, B3PW91, BLYP, BP291, and SVWN density functional theory DFT methods were also used. All the ab initio methods, with the exception of th

Ab initio potential energy surfaces for
✍ Alice Vegiri; Stavros C. Farantos 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 633 KB

The mechanism of electronic quenching of the A 2A state of CH by ground-state H, is qualitatively investigated by calculating the appropriate potential energy surfaces. It is shown that the appearance of an early potential barrier of 0.15 eV and of a late barrier of 0.6 eV on the potential energy su

Kinetic study for the unimolecular disso
✍ Dong Nam Shin; Yong Sim Yoo; Chul Woong Park; Jae Won Hahn; Kihyung Song 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 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