Global potential energy surfaces for the CO2 and CS2 molecules

被引：16

作者：

Zúñiga, J ^{[1
]}

Bastida, A ^{[1
]}

Alacid, M ^{[1
]}

Requena, A ^{[1
]}

机构：

[1] Univ Murcia, Dept Quim Fis, E-30100 Murcia, Spain

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 313卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(99)01080-5

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：

Global potential energy surfaces for the ground electronic states of the CO2 and CS2 molecules are determined. We use the many-body single-value surfaces previously constructed by Murrell and Guo (J. Chem. Sec. Faraday Trans. 2 (1987) 83, 683) and refine their parameters by the non-linear least-squares method in order to reproduce the observed vibrational frequencies of each molecule. The fits are made by computing variationally the vibrational frequencies using sets of optimal generalized internal coordinates. The quality of the potentials is checked by computing vibrational frequencies of isotopic species and highly excited vibrational energies nor included in the fits. (C) 1999 Elsevier science B.V. All rights reserved.

引用

页码：670 / 678

页数：9

共 50 条

[21] Reactions of O22+ with CO2, OCS and CS2
Parkes, Michael A.
Lockyear, Jessica F.
Price, Stephen D.
[J]. INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 2013, 354 : 39 - 45
[22] Reduction of CO2 and CS2 with Uranium(III) Metallocene Aryloxides
Ward, Robert J.
Kelley, Steven P.
Lukens, Wayne W.
Walensky, Justin R.
[J]. ORGANOMETALLICS, 2022, 41 (12) : 1579 - 1585
[23] THE 3V3 BANDS OF CO2 AND CS2
GAILAR, NM
PLYLER, EK
[J]. PHYSICAL REVIEW, 1952, 86 (04): : 586 - 587
[24] COLLISIONAL IONIZATION OF ALKALI-METAL ATOMS BY MOLECULES - ELECTRON AFFINITIES OF CO2, COS AND CS2
COMPTON, RN
COOPER, CD
REINHARD.PW
[J]. BULLETIN OF THE AMERICAN PHYSICAL SOCIETY, 1974, 19 (10): : 1175 - 1175
[25] Formation of cold Cs2 molecules
Guibal, S
Laburthe-Tolra, B
Drag, C
Comparat, D
Fioretti, A
Crubellier, A
Dulieu, O
Masnou-Seeuws, F
Pillet, P
[J]. JOURNAL DE PHYSIQUE IV, 2000, 10 (P8): : 151 - 152
[26] Theoretical investigation of the reactivity of bispentamethylcyclopentadienyl uranium(IV) bisthiolate complexes with the heteroallene molecules CS2 and CO2
Talbi, Fatiha
Castro, Ludovic
Kias, Farida
Elkechai, Aziz
Boucekkine, Abdou
Ephritikhine, Michel
[J]. JOURNAL OF ORGANOMETALLIC CHEMISTRY, 2019, 901
[27] Photolytic spectroscopy of Cs2 molecules
Liu, Jing
Lei, Zhen-Zhou
Zhou, Xiao-Yan
Dai, Kang
Shen, Yi-Fan
[J]. Guang Pu Xue Yu Guang Pu Fen Xi/Spectroscopy and Spectral Analysis, 2004, 24 (11):
[28] Photolytic spectroscopy of Cs2 molecules
Liu, J
Lei, ZZ
Zhou, XY
Dai, K
Shen, YF
[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2004, 24 (11) : 1299 - 1301
[29] ABSOLUTE INFRARED INTENSITIES OF CS2 FUNDAMENTALS IN GAS AND LIQUID PHASES - AN INTERPRETATION OF THE BOND MOMENTS OF CO2 AND CS2
PERSON, WB
HALL, LC
[J]. SPECTROCHIMICA ACTA, 1964, 20 (05): : 771 - 779
[30] COMPRESSIONS AND SOLID PHASES OF CO2, CS2, COS, O2, AND CO
STEVENSON, R
[J]. JOURNAL OF CHEMICAL PHYSICS, 1957, 27 (03): : 673 - 675

← 1 2 3 4 5 →