✦ LIBER ✦

Calculation of bond dissociation energies of diatomic molecules using bond function basis sets with counterpoise corrections

✍ Scribed by Zhiru Li; Fu-Ming Tao; Yuh-Kang Pan

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 439 KB
Volume: 57
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1996)57:2<207::aid-qua6>3.0.co;2-1

No coin nor oath required. For personal study only.

✦ Synopsis

m

Bond function basis sets combined with the counterpoise procedure are used to calculate the molecular dissociation energies D,, of 24 diatomic molecules and ions. The calculated values of D,, are compared to those without bond functions and/or counterpoise corrections. The equilibrium bond lengths r<, and harmonic frequencies or are also calculated for a few selected molecules. The calculations at the fourth-order M~ller-Plesset approximation (MP4) have consistently recovered about 95-99% of the experimental values for D,,, compared to as ' ,ow as 75% without use of bond functions. The calculated values of Y, are typically 0.01 A larger than the experimental values, and the calculated values of o,, are over 95% of the experimental values. 0 1996 John Wiley & Sons, Inc. plied to calculate the intermolecular potentials of a broad range of systems, from rare gas dimers to the complexes of HF, H,O, NH,, HCN, and HCCH [l-31. The bond function method is generally applicable to the calculation of any type of molecular interaction, although it is shown to be particularly applicability of this method to the calculation of 'On ledve from

📜 SIMILAR VOLUMES

Combined bond polarization function basi

Combined bond polarization function basis sets for accurate ab initio calculation of the dissociation energies of AHn molecules (A=LI to F)

✍ J. M. L. Martin; J. P. François; R. Gijbels 📂 Article 📅 1989 🏛 John Wiley and Sons 🌐 English ⚖ 992 KB

An alternative route toward developing basis sets for post-Hartree-Fock calculations, the hybrid bond polarization function method, is investigated. Two new basis sets, denoted 6-31G(d,p)+B and 6-31 + G(d,p)+B, are defined for the first-row hydrides. The dissociation energies of the first-row hydrid

MRD-CI potential surfaces using balanced

MRD-CI potential surfaces using balanced basis sets. VI. Correlation of bond order with bond function composition for first-row diatomic molecules

✍ V. J. Barclay; James S. Wright 📂 Article 📅 1991 🏛 John Wiley and Sons 🌐 English ⚖ 672 KB

## Abstract This article presents theoretical calculations on bond energies for the first‐row diatomics C~2~, CN, CO, CF, N~2~, NO, NF, O~2~, FO, and F~2~, which vary in bond order from one to three. The atomic‐centered basis functions are systematically augmented with bond functions (BFs), which r

Basis set effects on the calculated bond

Basis set effects on the calculated bonding energies of neutral benzene dimers: importance of diffuse polarization functions

✍ Seiji Tsuzuki; Tadafumi Uchimaru; Masuhiro Mikami; Kazutoshi Tanabe 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 351 KB

Calculation of bond dissociation energie

Calculation of bond dissociation energies for oxygen containing molecules by ab initio and density functional theory methods

✍ Branko S. Jursic; Robin M. Martin 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 475 KB 👁 2 views

Two ab initio (ROHF and MPZ), one local (SVWN), four hybrid (BHandH, BHandHLYP, Becke3LYP, and Becke3P86), and two nonlocal (BLYP and BP86) density functional theory (DFT) methods are used for calculating the dissociation energies of molecules that contain H-0, 0-0 and 0-C bonds. The sensitivity to

Basis sets in the LCAO Xα method. On the

Basis sets in the LCAO Xα method. On the use of bond-centered basis functions in second-row homonuclear diatomics

✍ H. Jörg; N. Rösch; J.R. Sabin; B.I. Dunlap 📂 Article 📅 1985 🏛 Elsevier Science 🌐 English ⚖ 611 KB

A series of LCAO (GTO) XY cakulations on the model system S12 \_h.as been performed m an attempt to estabbh standardzed bask sets for molecules contaixung second-row atoms. En contrast to prenous inves~ations, bond-centered orbital basis functions turned out to be unnecessary. Tite effect of bond-ce

Comparison between 6-31 + bond functions

Comparison between 6-31 + bond functions and 6-31 G* basis sets in UMP calculations of dissociation energies of the first row element compounds. I

✍ P. Mach; O. Kysel 📂 Article 📅 1985 🏛 John Wiley and Sons 🌐 English ⚖ 354 KB

A basis set with bond functions (6-31G + BF) has been tested for its applicability to calculation of dissociation energies of single and multiple bonds by Moeller-Plesset perturbation theory at the second and third orders. Results have been compared with those calculated in the 6-31G\* basis set. Th