✦ LIBER ✦

Ab initio calculations of small hydrides including electron correlation. The two lowest states of the BH2 radical

✍ Scribed by Volker Staemmler; Martin Jungen

Publisher: Elsevier Science
Year: 1972
Tongue: English
Weight: 424 KB
Volume: 16
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(72)80488-3

No coin nor oath required. For personal study only.

✦ Synopsis

Very acc~atc ab initio calculations using gaussian basis sets and including valence shell correlation axe performed for the potential energy surfaces of the two lowest states of the BH? radical. The calculated molecuku properties are in good agreement with experimental results except for tk O-O transition energy Too. Our theoretical result, Too= 3035 cm-t, is believed to be mme reliable than the esperimentrrlly uncertain value of 4194 cm-'_

📜 SIMILAR VOLUMES

Ab-initio calculations of small hydrides

Ab-initio calculations of small hydrides including electron correlation: Calculation of some points of the potential surface of BH+2

✍ M. Jungen 📂 Article 📅 1970 🏛 Elsevier Science 🌐 English ⚖ 177 KB

With an IEPA-method ("Independent Electron Pair Approximation") we estimate the total energy of BH; (E x -25.605 au)and its B-H equilibrium distance (ye w 2.22 au). In addition, for each of the three normal modes we caIcuIate five points of the potentiaI surface. Analytical expressions are given for

Ab-Initio Calculations of Small Hydrides

Ab-Initio Calculations of Small Hydrides including electron correlation: II. Preliminary results for the CH4 ground state

✍ R. Ahlrichs; W. Kutzelnigg 📂 Article 📅 1968 🏛 Elsevier Science 🌐 English ⚖ 362 KB

The intrapair correlation energy of the CH4 molecule in its equilibrium caniiguration has been calculated by a method described previously by the authors. A value of -0.022 au. per CH-;bond,has been obtained, corresponding to a total energy of -40.312 au. The limit to be obtainable bytaakinginto acc

Ab initio calculations on the three lowe

Ab initio calculations on the three lowest states of HO+2

✍ Joop H. Van Lenthe; Paul J.A. Ruttink 📂 Article 📅 1978 🏛 Elsevier Science 🌐 English ⚖ 452 KB

Ab initio calculations were performed for the three lowest lying states of HO:. The ground state was found to be a bend 3A" state. The fust excited 'A' state cannot appropriately be descriied by a single determinant, therefore a MC SCF calculation was employed.

Ab initio calculations of the π Hamilton

Ab initio calculations of the π Hamiltonian of trans-butadiene including electron correlations

✍ Yoon S. Lee; Karl F. Freed 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 264 KB

Ab initio CI LCAO calculations of the lo

Ab initio CI LCAO calculations of the lowest core-excited Σ resonant states of H−2

✍ Johanna A. van der Hart; J.J.C. Mulder 📂 Article 📅 1979 🏛 Elsevier Science 🌐 English ⚖ 372 KB

The energy v&es of the Io\\est "22 Feshbach resonzmce in rbe I l-15 eV region nre cafculnted m a rel~t~~ef~ smdI but carefully optimized ST0 basis set. ;\dd%ional information is obt.Gncd for the Z& rescxnant state. The dominnnt configuretions in the nsvefunctions are given.

AB initio calculations of the dipole mom

AB initio calculations of the dipole moments in low-lying electronic states of the ccn radical

✍ Koichi Yamashita; Keiji Morokuma 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 297 KB

The structures and dipole moments of the four low-lying electronic states (X 211, A \*A, B 'C -and C \*Z ' ) of the linear CCN radical are investigated by ab initio calculations at SDCIlDZP and TZP levels. For all the electronically excited states, the dipole moments are calculated to be z 3.0 D. Ho