A comparative post-Hartree-Fock and density functional theory study of monochalcogenide diatomic molecules

被引：6

作者：

Rekhis, Maamar ^{[2
]}

Ouamerali, Ourida ^{[2
]}

Joubert, Laurent ^{[1
]}

Tognetti, Vincent ^{[1
]}

Adamo, Carlo ^{[1
]}

机构：

[1] Ecole Natl Super Chim Paris, CNRS, Lab Electrochim & Chim Analyt, UMR 7575, F-75231 Paris 05, France

[2] Univ Sci & Technol Houari Boumedienne, Fac Chim, Lab PCTCI, Bab Ezzouar, Alger, Algeria

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2008年 / 863卷 / 1-3期

关键词：

DFT; monochalcogenide diatomics; post-HF;

D O I：

10.1016/j.theochem.2008.05.018

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this paper, we present a comparative post-Hartree-Fock and density functional theory Study of monochalcogenide diatomic molecules of the XSe and XTe types (where X atom belongs to group 15), including neutral and cationic species. The corresponding bond lengths, vibrational frequencies and ionization potentials are calculated and compared with experimental data or advanced post-Hartree-Fock methods. The choice of the basis sets is also discussed. Finally, dissociation energies of the cationic and neutral species are Computed and discussed. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：79 / 83

页数：5

共 50 条

[1] Structures and vibrational frequencies of ethylphosphine: post-Hartree-Fock and density functional theory study
Fu, AP
Du, DM
Zhou, ZY
[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2002, 594 : 9 - 17
[2] A comparative study between post-Hartree-Fock methods and density functional theory in closed-shell aurophilic attraction
Mendizabal, Fernando
Miranda-Rojas, Sebastian
Barrientos-Poblete, Lorena
[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2015, 1057 : 74 - 79
[3] The calculation of electron localization and delocalization indices at the Hartree-Fock, density functional and post-Hartree-Fock levels of theory
Poater, J
Solà, M
Duran, M
Fradera, X
[J]. THEORETICAL CHEMISTRY ACCOUNTS, 2002, 107 (06) : 362 - 371
[4] Proton transfer in the ground and lowest excited States of malonaldehyde: A comparative density functional and post-Hartree-Fock study
Barone, V
Adamo, C
[J]. JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (24): : 11007 - 11019
[5] Molecular structure and conformational stability of allylisocyanate - post-Hartree-Fock and density functional theory studies
Kolandaivel, P
Jayakumar, N
[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2000, 530 (03): : 311 - 320
[6] A density functional study of the glycine molecule: Comparison with post-Hartree-Fock calculations and experiment
Nguyen, DT
Scheiner, AC
Andzelm, JW
Sirois, S
Salahub, DR
Hagler, AT
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1997, 18 (13) : 1609 - 1631
[7] Density functional theory and post-Hartree-Fock studies on molecular structure and harmonic vibrational spectrum of formaldehyde
Jerzy Leszczynski
Lionel Goodman
Józef S. Kwiatkowski
[J]. Theoretical Chemistry Accounts, 1997, 97 : 195 - 202
[8] Infrared spectra of thiouracils: Experimental matrix isolation and ab initio Hartree-Fock, post-Hartree-Fock and density functional theory studies
Lapinski, L
Rostkowska, H
Nowak, MJ
Kwiatkowski, JS
Leszczynski, J
[J]. VIBRATIONAL SPECTROSCOPY, 1996, 13 (01) : 23 - 40
[9] Density functional theory and post-Hartree-Fock studies on molecular structure and harmonic vibrational spectrum of formaldehyde
Leszczynski, J
Goodman, L
Kwiatkowski, JS
[J]. THEORETICAL CHEMISTRY ACCOUNTS, 1997, 97 (1-4) : 195 - 202
[10] Post-Hartree-Fock methods and dynamic correlation in atoms and molecules
Fedorova, T. A.
Dmitriev, Yu. Yu.
Gusarov, S. I.
[J]. OPTICS AND SPECTROSCOPY, 2007, 103 (05) : 717 - 722

← 1 2 3 4 5 →