523 related articles for article (PubMed ID: 16863289)
1. Franck-Condon factors based on anharmonic vibrational wave functions of polyatomic molecules.
Rodriguez-Garcia V; Yagi K; Hirao K; Iwata S; Hirata S
J Chem Phys; 2006 Jul; 125(1):014109. PubMed ID: 16863289
[TBL] [Abstract][Full Text] [Related]
2. Franck-Condon simulation of the single vibronic level emission spectra of HSiF and DSiF including anharmonicity.
Mok DK; Lee EP; Chau FT; Dyke JM
J Chem Phys; 2004 Jan; 120(3):1292-305. PubMed ID: 15268255
[TBL] [Abstract][Full Text] [Related]
3. Fermi resonance in CO2: a combined electronic coupled-cluster and vibrational configuration-interaction prediction.
Rodriguez-Garcia V; Hirata S; Yagi K; Hirao K; Taketsugu T; Schweigert I; Tasumi M
J Chem Phys; 2007 Mar; 126(12):124303. PubMed ID: 17411119
[TBL] [Abstract][Full Text] [Related]
4. A new method to calculate Franck-Condon factors of multidimensional harmonic oscillators including the Duschinsky effect.
Chang JL
J Chem Phys; 2008 May; 128(17):174111. PubMed ID: 18465914
[TBL] [Abstract][Full Text] [Related]
5. Ab initio calculations on SCl2 and low-lying cationic states of SCl2+: Franck-Condon simulation of the UV photoelectron spectrum of SCl2.
Mok DK; Chau FT; Lee EP; Dyke JM
J Chem Phys; 2006 Sep; 125(10):104303. PubMed ID: 16999522
[TBL] [Abstract][Full Text] [Related]
6. Ab initio calculations on SF2 and its low-lying cationic states: anharmonic Franck-Condon simulation of the UV photoelectron spectrum of SF2.
Lee EP; Mok DK; Chau FT; Dyke JM
J Chem Phys; 2006 Sep; 125(10):104304. PubMed ID: 16999523
[TBL] [Abstract][Full Text] [Related]
7. Franck-Condon simulation of the single-vibronic-level emission spectra of HPCl/DPCl and the chemiluminescence spectrum of HPCl, including anharmonicity.
Chau FT; Mok DK; Lee EP; Dyke JM
J Chem Phys; 2004 Jul; 121(4):1810-23. PubMed ID: 15260732
[TBL] [Abstract][Full Text] [Related]
8. Calculation of vibrational infrared intensities and Raman activities using explicit anharmonic wave functions.
Seidler P; Kongsted J; Christiansen O
J Phys Chem A; 2007 Nov; 111(44):11205-13. PubMed ID: 17474728
[TBL] [Abstract][Full Text] [Related]
9. Anharmonic Franck-Condon simulation of the absorption and fluorescence spectra for the low-lying S1 and S2 excited states of pyridine.
Wang H; Zhu C; Yu JG; Lin SH
J Phys Chem A; 2009 Dec; 113(52):14407-14. PubMed ID: 19572679
[TBL] [Abstract][Full Text] [Related]
10. Ab initio calculations on the X (2)B1 and A (2)A1 states of AsH2, and Franck-Condon simulation, including anharmonicity, of the A(0,0,0)-X single vibronic level emission spectrum of AsH2.
Lee EP; Mok DK; Chau FT; Dyke JM
J Chem Phys; 2010 Jun; 132(23):234309. PubMed ID: 20572707
[TBL] [Abstract][Full Text] [Related]
11. Ab initio calculations on SnCl2 and Franck-Condon factor simulations of its ã-X and B-X absorption and single-vibronic-level emission spectra.
Lee EP; Dyke JM; Mok DK; Chow WK; Chau FT
J Chem Phys; 2007 Jul; 127(2):024308. PubMed ID: 17640129
[TBL] [Abstract][Full Text] [Related]
12. Franck-Condon simulation, including anharmonicity, of the photodetachment spectrum of P2H(-): restricted-spin coupled-cluster single-double plus perturbative triple and unrestricted-spin coupled-cluster single-double plus perturbative triple -F12x potential energy functions of P2H and P2H(-).
Mok DK; Lee EP; Chau FT; Dyke JM
J Chem Phys; 2011 Sep; 135(12):124312. PubMed ID: 21974527
[TBL] [Abstract][Full Text] [Related]
13. First principles simulation of the UV absorption spectrum of ethylene using the vertical Franck-Condon approach.
Hazra A; Chang HH; Nooijen M
J Chem Phys; 2004 Aug; 121(5):2125-36. PubMed ID: 15260766
[TBL] [Abstract][Full Text] [Related]
14. Automatic generation of force fields and property surfaces for use in variational vibrational calculations of anharmonic vibrational energies and zero-point vibrational averaged properties.
Kongsted J; Christiansen O
J Chem Phys; 2006 Sep; 125(12):124108. PubMed ID: 17014167
[TBL] [Abstract][Full Text] [Related]
15. Ab initio vibrational calculations for H2SO4 and H2SO4 x H2O: spectroscopy and the nature of the anharmonic couplings.
Miller Y; Chaban GM; Gerber RB
J Phys Chem A; 2005 Jul; 109(29):6565-74. PubMed ID: 16834003
[TBL] [Abstract][Full Text] [Related]
16. A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling.
Luis JM; Kirtman B; Christiansen O
J Chem Phys; 2006 Oct; 125(15):154114. PubMed ID: 17059246
[TBL] [Abstract][Full Text] [Related]
17. Ab initio calculation of the photoelectron spectra of the hydroxycarbene diradicals.
Koziol L; Mozhayskiy VA; Braams BJ; Bowman JM; Krylov AI
J Phys Chem A; 2009 Jul; 113(27):7802-9. PubMed ID: 19569718
[TBL] [Abstract][Full Text] [Related]
18. First-principles calculation of geometry and anharmonic vibrational spectra of thioformamide and thioformamide-d2.
Kowal AT
J Chem Phys; 2006 Jan; 124(1):14304. PubMed ID: 16409033
[TBL] [Abstract][Full Text] [Related]
19. Vibrational spectroscopy of the G...C base pair: experiment, harmonic and anharmonic calculations, and the nature of the anharmonic couplings.
Brauer B; Gerber RB; Kabelác M; Hobza P; Bakker JM; Abo Riziq AG; de Vries MS
J Phys Chem A; 2005 Aug; 109(31):6974-84. PubMed ID: 16834057
[TBL] [Abstract][Full Text] [Related]
20. Ab initio study of low-lying electronic states of SnCl2+.
Lee EP; Dyke JM; Chow WK; Mok DK; Chau FT
J Phys Chem A; 2007 Dec; 111(50):13193-9. PubMed ID: 18034464
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]