523 related articles for article (PubMed ID: 21322673)
1. Comparison of the experimental, semi-experimental and ab initio equilibrium structures of acetylene: influence of relativisitic effects and of the diagonal Born-Oppenheimer corrections.
Liévin J; Demaison J; Herman M; Fayt A; Puzzarini C
J Chem Phys; 2011 Feb; 134(6):064119. PubMed ID: 21322673
[TBL] [Abstract][Full Text] [Related]
2. Rotational spectra of rare isotopic species of bromofluoromethane: determination of the equilibrium structure from ab initio calculations and microwave spectroscopy.
Puzzarini C; Cazzoli G; Baldacci A; Baldan A; Michauk C; Gauss J
J Chem Phys; 2007 Oct; 127(16):164302. PubMed ID: 17979333
[TBL] [Abstract][Full Text] [Related]
3. Extending the molecular size in accurate quantum-chemical calculations: the equilibrium structure and spectroscopic properties of uracil.
Puzzarini C; Barone V
Phys Chem Chem Phys; 2011 Apr; 13(15):7189-97. PubMed ID: 21409277
[TBL] [Abstract][Full Text] [Related]
4. Molecular structure of thiourea.
Puzzarini C
J Phys Chem A; 2012 May; 116(17):4381-7. PubMed ID: 22471631
[TBL] [Abstract][Full Text] [Related]
5. Equilibrium structure and torsional barrier of BH3NH3.
Demaison J; Liévin J; Császár AG; Gutle C
J Phys Chem A; 2008 May; 112(19):4477-82. PubMed ID: 18422295
[TBL] [Abstract][Full Text] [Related]
6. Rotational spectra of 1-chloro-2-fluoroethylene. II. Equilibrium structures of the cis and trans isomer.
Puzzarini C; Cazzoli G; Gambi A; Gauss J
J Chem Phys; 2006 Aug; 125(5):054307. PubMed ID: 16942213
[TBL] [Abstract][Full Text] [Related]
7. On equilibrium structures of the water molecule.
Császár AG; Czakó G; Furtenbacher T; Tennyson J; Szalay V; Shirin SV; Zobov NF; Polyansky OL
J Chem Phys; 2005 Jun; 122(21):214305. PubMed ID: 15974736
[TBL] [Abstract][Full Text] [Related]
8. Anharmonic rovibrational analysis for disilacyclopropenylidene (Si2CH2).
Lu T; Wilke JJ; Yamaguchi Y; Schaefer HF
J Chem Phys; 2011 Apr; 134(16):164101. PubMed ID: 21528944
[TBL] [Abstract][Full Text] [Related]
9. CVRQD ab initio ground-state adiabatic potential energy surfaces for the water molecule.
Barletta P; Shirin SV; Zobov NF; Polyansky OL; Tennyson J; Valeev EF; Császár AG
J Chem Phys; 2006 Nov; 125(20):204307. PubMed ID: 17144700
[TBL] [Abstract][Full Text] [Related]
10. Electronic spectrum of 17 electronic states of BN molecule: a theoretical study.
Shi D; Xing W; Liu H; Sun J; Zhu Z; Liu Y
Spectrochim Acta A Mol Biomol Spectrosc; 2012 Jul; 93():367-78. PubMed ID: 22495220
[TBL] [Abstract][Full Text] [Related]
11. Rotational spectra of rare isotopic species of fluoroiodomethane: determination of the equilibrium structure from rotational spectroscopy and quantum-chemical calculations.
Puzzarini C; Cazzoli G; López JC; Alonso JL; Baldacci A; Baldan A; Stopkowicz S; Cheng L; Gauss J
J Chem Phys; 2012 Jul; 137(2):024310. PubMed ID: 22803539
[TBL] [Abstract][Full Text] [Related]
12. Ab initio thermochemistry using optimal-balance models with isodesmic corrections: the ATOMIC protocol.
Bakowies D
J Chem Phys; 2009 Apr; 130(14):144113. PubMed ID: 19368435
[TBL] [Abstract][Full Text] [Related]
13. Coupled-cluster calculations of C(2)H(2)Si and CNHSi structural isomers.
Thorwirth S; Harding ME
J Chem Phys; 2009 Jun; 130(21):214303. PubMed ID: 19508065
[TBL] [Abstract][Full Text] [Related]
14. The accuracy of rotational constants predicted by high-level quantum-chemical calculations. I. molecules containing first-row atoms.
Puzzarini C; Heckert M; Gauss J
J Chem Phys; 2008 May; 128(19):194108. PubMed ID: 18500857
[TBL] [Abstract][Full Text] [Related]
15. Accurate ab initio structure, dissociation energy, and vibrational spectroscopy of the F(-)-CH4 anion complex.
Czakó G; Braams BJ; Bowman JM
J Phys Chem A; 2008 Aug; 112(32):7466-72. PubMed ID: 18651724
[TBL] [Abstract][Full Text] [Related]
16. Ab initio wavenumber accurate spectroscopy: 1CH2 and HCN vibrational levels on automatically generated IMLS potential energy surfaces.
Dawes R; Wagner AF; Thompson DL
J Phys Chem A; 2009 Apr; 113(16):4709-21. PubMed ID: 19371124
[TBL] [Abstract][Full Text] [Related]
17. Rotational spectra and equilibrium structures of H2SiS and Si2S.
McCarthy MC; Gottlieb CA; Thaddeus P; Thorwirth S; Gauss J
J Chem Phys; 2011 Jan; 134(3):034306. PubMed ID: 21261352
[TBL] [Abstract][Full Text] [Related]
18. Accurate ab initio determination of the adiabatic potential energy function and the Born-Oppenheimer breakdown corrections for the electronic ground state of LiH isotopologues.
Holka F; Szalay PG; Fremont J; Rey M; Peterson KA; Tyuterev VG
J Chem Phys; 2011 Mar; 134(9):094306. PubMed ID: 21384968
[TBL] [Abstract][Full Text] [Related]
19. The case of the weak N-X bond: Ab initio, semi-experimental, and experimental equilibrium structures of XNO (X = H, F, Cl, OH) and FNO2.
Demaison J; Császár AG; Dehayem-Kamadjeu A
J Phys Chem A; 2006 Dec; 110(50):13609-17. PubMed ID: 17165889
[TBL] [Abstract][Full Text] [Related]
20. Performance of W4 theory for spectroscopic constants and electrical properties of small molecules.
Karton A; Martin JM
J Chem Phys; 2010 Oct; 133(14):144102. PubMed ID: 20949982
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]