✦ LIBER ✦

Basis set dependence of ab initio predictions of vibrational rotational strengths: NHDT

✍ Scribed by K.J. Jalkanen; P.J. Stephens; R.D. Amos; N.C. Handy

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 502 KB
Volume: 142
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)80913-2

No coin nor oath required. For personal study only.

✦ Synopsis

Ab initio calculations of atomic polar and axial tensors for NH3 and of vibrational dipole and rotational strengths for the chiral isotopomer NHDT at the SCF level are reported for a wide range of basis sets. The results illustrate the accuracy to be expected in predictions of the vibrational circular dichroism spectra of chiral molecules using conventional basis sets.

📜 SIMILAR VOLUMES

Basis set dependence of ab initio geomet

Basis set dependence of ab initio geometry predictions for AB4 molecules

✍ Steven R. Ungemach; Henry F. Schaefer III 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 299 KB

Theoretical predictions of AB4 molecular structures are very sensitive to choice of basis set. This has been previously demonstrated for the SH4 and SF4 molecules. Here it is shown that while both minimum and double zeta basis sets predict ClK$ to have a C4v structure, the addition of d functions on

Ab Initio Predicted Rotation-Vibration E

Ab Initio Predicted Rotation-Vibration Energy Levels of HeH+2

✍ V. Spirko; W.P. Kraemer 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 488 KB

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

An ab initio study of the dependence of

An ab initio study of the dependence of molecular geometry on basis set: II. Acetylene

✍ C.W. Bock; P. George; M. Trachtman 📂 Article 📅 1979 🏛 Elsevier Science 🌐 English ⚖ 188 KB

Basis set effects and the choice of refe

Basis set effects and the choice of reference geometry in ab initio calculations of vibrational spectra

✍ D. Michalska; L. J. Schaad; P. C̆arsky; B. Andes Hess Jr.; C. S. Ewig 📂 Article 📅 1988 🏛 John Wiley and Sons 🌐 English ⚖ 876 KB

Tatewaki and Huzinaga's [J. Comput. Chem. 1, 205 (198011 basis sets, constructed to minimize superposition error, were used to calculate infrared (IR) frequencies and intensities. They were found inferior to Pople bases such as 3-21G and 6-31G\*. The question of whether a theoretical vibrational spe

An AB initio study of the dependence of

An AB initio study of the dependence of molecular geometry on basis set: Part I. Ethylene

✍ C.W. Bock; P. George; G.J. Mains; M. Trachtman 📂 Article 📅 1978 🏛 Elsevier Science 🌐 English ⚖ 397 KB