✦ LIBER ✦

Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density functional theory

✍ Scribed by STEPHENS, P. J.

Book ID: 115446343
Publisher: Taylor and Francis Group
Year: 1996
Tongue: English
Weight: 381 KB
Volume: 89
Category: Article
ISSN: 0026-8976
DOI: 10.1080/002689796173921

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Ab initio calculation of atomic axial te

Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density functional theory

✍ J.R. Cheeseman; M.J. Frisch; F.J. Devlin; P.J. Stephens 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 666 KB

The first application of the density functional theory (DFT) to the calculation of atomic axial tensors (AATs) is reported. Analytical derivative methods and gauge-invariant atomic orbitals (GIAOs) are employed. DFT/GIAO AATs for trans-2,3 d2-oxirane calculated using a [8s6p3d/6s3p] basis set and th

Ab Initio Calculation of Vibrational Abs

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

✍ Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. 📂 Article 📅 1994 🏛 American Chemical Society 🌐 English ⚖ 498 KB

Hartree−Fock and Density Functional Theo

Hartree−Fock and Density Functional Theory ab Initio Calculation of Optical Rotation Using GIAOs: Basis Set Dependence

✍ Cheeseman, James R.; Frisch, Michael J.; Devlin, Frank J.; Stephens, Philip J. 📂 Article 📅 2000 🏛 American Chemical Society 🌐 English ⚖ 89 KB

Ab Initio Calculations of Atomic Polar a

Ab Initio Calculations of Atomic Polar and Axial Tensors Using the Localized Orbital/Local Origin (LORG) Approach

✍ Bak, Keld L.; Hansen, Aage E.; Stephens, Philip J. 📂 Article 📅 1995 🏛 American Chemical Society 🌐 English ⚖ 607 KB

Calculation of NMR Shielding Tensors Usi

Calculation of NMR Shielding Tensors Using Gauge-Including Atomic Orbitals and Modern Density Functional Theory

✍ Schreckenbach, Georg; Ziegler, Tom 📂 Article 📅 1995 🏛 American Chemical Society 🌐 English ⚖ 714 KB

Ab initio and density functional theory

Ab initio and density functional theory calculations of molecular structure and vibrational spectrum of ethyl azidoacetate

✍ B.J Costa Cabral; M.L Costa 📂 Article 📅 1999 🏛 Elsevier Science 🌐 English ⚖ 83 KB