The molecular structure and spectroscopic properties of C3H2O and its isomers: An ab initio study

被引：5

作者：

Song, Xiaomin ^{[1
]}

Wang, Meishan ^{[1
,2
]}

Yang, Chuanlu ^{[1
]}

Liu, Yanli ^{[1
]}

Ma, Shanshan ^{[1
]}

Ma, Xiaoguang ^{[1
]}

Pang, Weixiu ^{[3
]}

机构：

[1] Ludong Univ, Sch Phys & Optoelect Engn, Yantai 264025, Peoples R China

[2] Ludong Univ, Sch Integrated Circuits, Yantai 264025, Peoples R China

[3] Baotou Teachers Coll, Dept Phys, Baotou 014030, Peoples R China

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2022年 / 265卷

基金：

中国国家自然科学基金;

关键词：

Spectroscopic constants; Anharmonic force fields; Ab initio calculation; Three isomers of C3H2O; MICROWAVE-SPECTRUM; ELECTRONIC-STRUCTURE; PROPADIENONE; CYCLOPROPENONE; THERMOCHEMISTRY; APPROXIMATION; ENERGY;

D O I：

10.1016/j.saa.2021.120388

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The spectroscopic parameters and anharmonic force fields of three isomers (c-H2C3O, HCCCHO and CH2CCO) of C3H2O have been calculated by Density Functional Theory (B3LYP, CAM-B3LYP, wB97XD) and second-order Moller-Plesset perturbation theory (MP2) combining with 6-311++G (3df, 3pd) and aug-cc-pVTZ basis sets. The equilibrium geometries, energies, rotational constants, harmonic and fundamental frequencies, and centrifugal distortion constants of three isomers of C3H2O are calculated and compared with the existed results. The anharmonic constants, vibration-rotation interaction constants, Coriolis coupling constants and force constants of three isomers of C3H2O are firstly predicted. The ingredients of complex vibration modes, and infrared spectral characteristics of three isomers as well as the relationship between structure and spectroscopic properties are detailedly discussed. (C) 2021 Elsevier B.V. All rights reserved.

引用

页数：14

共 50 条

[21] Ab initio study of steric effects due to dialkyl substitutions on H2C3 isomers
Kassaee, MZ
Hossaini, ZS
Haerizade, BN
Sayyed-Alangi, SZ
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2004, 681 (1-3): : 129 - 135
[22] Ab initio direct molecular dynamics study of ClONO2+H3O+
Ishikawa, Y
Binning, RC
CHEMICAL PHYSICS LETTERS, 2002, 358 (5-6) : 509 - 515
[23] Relocalization in floppy free radicals:: Ab initio calculations of the C3H3O isomers
Cooksy, AL
JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (26): : 5093 - 5099
[24] An ab initio study concerning the experimental observability of C3H62+ isomers
Mayer, PM
Radom, L
CHEMICAL PHYSICS LETTERS, 1997, 280 (3-4) : 244 - 250
[25] On the structure of the monohydrated superoxide molecular anion, O2-•(H2O).: An ab initio molecular orbital study
Robinson, EMC
Holstein, WL
Stewart, GM
Buntine, MA
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1999, 1 (17) : 3961 - 3966
[26] Ab initio thermodynamic properties for different isomers of the Al2O3 molecule
Patzer, ABC
Chang, C
Sedlmayr, E
Sülzle, D
EUROPEAN PHYSICAL JOURNAL D, 1999, 6 (01): : 57 - 62
[27] An ab initio study on the structure of the ground state of the C3O2 molecule
Miyoshi, E
Shida, N
CHEMICAL PHYSICS LETTERS, 1999, 303 (1-2) : 50 - 56
[28] Ab initio study of spectroscopic properties of the calcium hydride molecular ion
H. Habli
H. Ghalla
B. Oujia
F.X. Gadéa
The European Physical Journal D, 2011, 64 : 5 - 19
[29] Ab initio study of spectroscopic properties of the calcium hydride molecular ion
Habli, H.
Ghalla, H.
Oujia, B.
Gadea, F. X.
EUROPEAN PHYSICAL JOURNAL D, 2011, 64 (01): : 5 - 19
[30] Ab initio study on the structure and vibrational spectra of dinitrogen trioxide and its isomers
Wang, XF
Zheng, QK
Fan, KN
JOURNAL OF MOLECULAR STRUCTURE, 1997, 403 (03) : 245 - 251

← 1 2 3 4 5 →