✦ LIBER ✦

Ab initio molecular orbital calculations for butadiene and its ions

✍ Scribed by A. Hinchliffe

Publisher: Elsevier Science
Year: 1971
Tongue: English
Weight: 322 KB
Volume: 10
Category: Article
ISSN: 0022-2860
DOI: 10.1016/0022-2860(71)85059-7

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Ab initio molecular orbital calculations

Ab initio molecular orbital calculations on oxiranylidene and ethynol

✍ O.P. Strausz; R.K. Gosavi; H.E. Gunning 📂 Article 📅 1978 🏛 Elsevier Science 🌐 English ⚖ 322 KB

Ab initlo double zeta quality SCF MO calculations were carried out on the total energies of the lowest singlet states of oviranylidene and ethynol with full geometrical optimization. The lowest energy paths and energy barrters for the isomertzation of oxiranylidene to ketene and to formylmethylene w

Ab initio Molecular Orbital Calculations

Ab initio Molecular Orbital Calculations on Group 3 Elements and Their Halides

✍ R. Amrutha; L. Sangeetha; Deepak Samuel; P. Chandran 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 24 KB

AB initio molecular orbital calculations

AB initio molecular orbital calculations on the benzyl, anilino and phenoxyl radicals

✍ A. Hinchliffe 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 214 KB

We report a high quality gaussian orbital calculation on the benzyl, anilino and phenoxyl radicals. We have also calculated the ESR hyperfine coupling constants for these radicals and find reasonably good agreement with experiment.

Ab initio molecular orbital calculations

Ab initio molecular orbital calculations on beryllium and magnesium atom reactions with water

✍ L.A. Curtiss; D.J. Frurip 📂 Article 📅 1980 🏛 Elsevier Science 🌐 English ⚖ 618 KB

Ab uutlo molecular orbltal calculations are reported for beryllwm and magnesmm atom complcws with water. Be . OH2 and Mg OHz, .md for speaes resultmg from mscrtlon of the metal atom(s) Into tbc water molcculc. HBeOH, HhQKltf. HBcOBeH. and HhlgOhlgH

High-quality ab initio gaussian orbital

High-quality ab initio gaussian orbital calculations on some π -electron radicals and ions

✍ A. Hinchliffe 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 383 KB

Molecular conformations of methyl format

Molecular conformations of methyl formate and methyl vinyl ether from ab initio molecular orbital calculations

✍ I.G. John; L. Radom 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 1023 KB