✦ LIBER ✦

A variational calculation of the rotation—vibration energies for H2O from AB initio data

✍ Scribed by Per Jensen

Book ID: 107803051
Publisher: Elsevier Science
Year: 1988
Tongue: English
Weight: 856 KB
Volume: 190
Category: Article
ISSN: 0022-2860
DOI: 10.1016/0022-2860(88)80280-1

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Ab initio rotation-vibration energies an

Ab initio rotation-vibration energies and intensities for the H2F+ molecule

✍ P.R. Bunker; Per Jensen; J.S. Wright; I.P. Hamilton 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 795 KB

A variational calculation of the rotatio

A variational calculation of the rotation-vibration energies for CNC+ and CCN+

✍ Per Jensen; W.P. Kraemer 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 469 KB

Quantum Calculations of Vibrational Ener

Quantum Calculations of Vibrational Energies of H 3 O 2- on an ab Initio Potential

✍ Huang, Xinchuan; Braams, Bastiaan J.; Carter, Stuart; Bowman, Joel M. 📂 Article 📅 2004 🏛 American Chemical Society 🌐 English ⚖ 50 KB

An ab initio calculation of the potentia

An ab initio calculation of the potential surface and rotation—vibration energies of the silyl radical

✍ P.R. Bunker; G. Olbrich 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 299 KB

WC have calculated 64 points on the ground electronic state potential energy surface of the silyl radical (SiHs) using the MRD CI technique. This potential surface gives an inversion barrier of 1951 cm-' and an equilibrium geometry of re = 1.480 A and ae(HSiH) = 1 1 1 .?. Using the non-rigid inverto

Ab initio potential energy surface for v

Ab initio potential energy surface for vibrational state calculations of H[sub 2]CO

✍ Yagi, Kiyoshi; Oyanagi, Chikako; Taketsugu, Tetsuya; Hirao, Kimihiko 📂 Article 📅 2003 🏛 American Institute of Physics 🌐 English ⚖ 449 KB

Exact vibrational energies of non-rotati

Exact vibrational energies of non-rotating H2O and D2O using an accurate ab initio potential

✍ Joel M. Bowman; Andrzej Wierzbicki; Jose Zúñiga 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 470 KB

Variationally exact vibrational energies are reported for non-rotating Hz0 and DzO using the recent CCSDT-1 ab initio potential of Bartlett, Cole, Purvis, Ermler, Hsieh and Shavitt as tit to an SPF quartic force field by Ermler. Twenty vibrational states are calculated for H20 and D20 and compared w