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Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory

100%

Curchod B., Penfold T., Rothlisberger U., Tavernelli I.

Open Physics

2013

vol. 11

issue 9

1059-1065

We review our recent work on ab initio nonadiabatic molecular dynamics, based on linear-response timedependent density functional theory for the calculation of the nuclear forces, potential energy surfaces, and nonadiabatic couplings. Furthermore, we describe how nuclear quantum dynamics beyond the Born-Oppenheimer approximation can be performed using quantum trajectories. Finally, the coupling and control of an external electromagnetic field with mixed quantum/classical trajectory surface hopping is discussed.

A theoretical forecast of the hydrogen bond changes in the electronic excited state for BN and its derivatives

88%

Wang D., Hao C., Wang S., Dong H., Qiu J.

Open Physics

2012

vol. 10

issue 1

116-123

The relationship between electronic spectral shifts and hydrogen-bonding dynamics in electronically excited states of the hydrogen-bonded complex is put forward. Hydrogen bond strengthening will induce a redshift of the corresponding electronic spectra, while hydrogen bond weakening will cause a blueshift. Time-dependent density function theory (TDDFT) was used to study the excitation energies in both singlet and triplet electronically excited states of Benzonitrile (BN), 4-aminobenzonitrile (ABN), and 4-dimethylaminobenzonitrile (DMABN) in methanol solvents. Only the intermolecular hydrogen bond C≡N...H-O was involved in our system. A fairly accurate forecast of the hydrogen bond changes in lowlying electronically excited states were presented in light of a very thorough consideration of their related electronic spectra. The deduction we used to depict the trend of the hydrogen bond changes in excited states could help others understand hydrogen-bonding dynamics more effectively.

Excited-state hydrogen bonding dynamics of methyl isocyanide in methanol solvent: A DFT/TDDFT study

63%

Wang H., Wang M., Xin M., Liu E., Yang C.

Open Physics

2011

vol. 9

issue 3

792-799

The time-dependent density functional theory (TDDFT) method was performed to investigate the hydrogenbonding dynamics of methyl cyanide (MeNC) as hydrogen bond acceptor in hydrogen donating methanol (MeOH) solvent. The ground-state geometry optimizations and electronic transition energies and corresponding oscillation strengths of the low-lying electronically excited states for the isolated MeNC and MeOH monomers, the hydrogen-bonded MeNC-MeOH dimer and MeNC-2MeOH trimer are calculated by the DFT and TDDFT methods, respectively. An intermolecular hydrogen bond N≡C…H-O is formed between MeNC and methanol molecule. According to Zhao’s rule on the excited-state hydrogen bonding dynamics, we find the intermolecular hydrogen bonds N≡C…H-O are strengthened in electronically excited states of the hydrogen-bonded MeNC-MeOH dimer and MeNC-2MeOH trimer, with the excitation energy of a related excited state being lowered and electronic spectral redshifts being induced. Furthermore, the hydrogen bond strengthening in the electronically excited state plays an important role on the photophysics and photochemistry of MeNC in solutions

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3 Open Physics

1 2013

1 2012

1 2011

1 Curchod B.

1 Dong H.

1 Hao C.

1 Liu E.

1 Penfold T.

1 Qiu J.

1 Rothlisberger U.

1 Tavernelli I.

1 Wang D.

1 Wang H.

1 Wang M.

1 Wang S.

1 Xin M.

1 Yang C.

Search results

Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory

A theoretical forecast of the hydrogen bond changes in the electronic excited state for BN and its derivatives

Excited-state hydrogen bonding dynamics of methyl isocyanide in methanol solvent: A DFT/TDDFT study