Journal ArticleDOI
A beyond Born-Oppenheimer treatment of five state molecular system NO3 and the photodetachment spectra of its anion
TLDR
In this article, a five-state multimode non-adiabatic dynamics has been performed on NO 3 by constructing accurate diabatic potential energy surfaces (PESs) in vibronically coupled manifold using beyond Born-Oppenheimer (BBO) theory.About:
This article is published in Chemical Physics.The article was published on 2018-11-14. It has received 21 citations till now. The article focuses on the topics: Born–Oppenheimer approximation & Diabatic.read more
Citations
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Journal ArticleDOI
Beyond Born–Oppenheimer theory for spectroscopic and scattering processes
TL;DR: In this article, the development on beyond Born-Oppenheimer (BBO) theory and its implementation on various models and realistic molecular processes as carried out over the last 15 years are reviewed.
Journal ArticleDOI
ADT: A Generalized Algorithm and Program for Beyond Born-Oppenheimer Equations of "N" Dimensional Sub-Hilbert Space.
Koushik Naskar,Soumya Mukherjee,Bijit Mukherjee,Satyam Ravi,Saikat Mukherjee,Subhankar Sardar,Satrajit Adhikari +6 more
TL;DR: A generalized algorithm, 'ADT' is developed to generate the nonadiabatic equations through symbolic manipulation and to construct highly accurate diabatic surfaces for molecular processes involving excited electronic states.
Journal ArticleDOI
Conical intersections and nonadiabatic coupling terms in 1,3,5-C6H3F3+: A six state beyond Born-Oppenheimer treatment.
TL;DR: This work performs the ADT using the newly devised fifteen (15) ADT equations to locate the position of CIs, verify the quantization of NACTs, and to construct highly accurate diabatic PESs in the MOLPRO quantum chemistry package.
Journal ArticleDOI
The role of electron–nuclear coupling on multi-state photoelectron spectra, scattering processes and phase transitions
Joy Dutta,Soumya Mukherjee,Koushik Naskar,Sandip Ghosh,Bijit Mukherjee,Satyam Ravi,Satrajit Adhikari +6 more
TL;DR: First principle based beyond Born-Oppenheimer (BBO) theory and its applications on various models as well as realistic spectroscopic and scattering processes are presented, where the Jahn-Teller (JT) theory is brought in conjunction with the BBO approach on the phase transition of lanthanide complexes.
Journal ArticleDOI
High-Resolution Photoelectron Spectroscopy of Cryogenically Cooled NO3̅
Mark C. Babin,Jessalyn A. DeVine,Martin DeWitt,John F. Stanton,Daniel M. Neumark,Daniel M. Neumark +5 more
TL;DR: Improved spectral resolution, measurement of energy-dependent intensity effects, temperature control, and comparison to theory allows for full assignment of the vibronic features observed in this spectrum, and provides clear evidence that the v3 fundamental of NO3 resides near 1050 cm-1.
References
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Journal ArticleDOI
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
TL;DR: In this paper, a detailed study of correlation effects in the oxygen atom was conducted, and it was shown that primitive basis sets of primitive Gaussian functions effectively and efficiently describe correlation effects.
Book
Numerical Recipes in FORTRAN
TL;DR: The Diskette v 2.04, 3.5'' (720k) for IBM PC, PS/2 and compatibles [DOS] Reference Record created on 2004-09-07, modified on 2016-08-08.
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Dynamical Theory of Crystal Lattices
Max Born,Kʿun Huang +1 more
TL;DR: Born and Huang's classic work on the dynamics of crystal lattices was published over thirty years ago, and it remains the definitive treatment of the subject as mentioned in this paper. But it is not the most complete work on crystal lattice dynamics.
Journal ArticleDOI
Zur Quantentheorie der Molekeln
Max Born,Werner Heisenberg +1 more
TL;DR: In der Anwendung der Quantentheorie auf die Molekeln kann man folgende Entwicklungsstufen unterscheiden: Das erste Stadium1) ersetzt die zweiatomige Molekel durch das Hantelmodell, das als einfacher „Rotator“ behandelt wird as discussed by the authors.
Journal ArticleDOI
The nitrate radical: Physics, chemistry, and the atmosphere
Richard P. Wayne,Ian Barnes,P. Biggs,John P. Burrows,Carlos E. Canosa-Mas,Jens Hjorth,G. Le Bras,Geert K. Moortgat,Dieter Perner,G. Poulet,G Restelli,Howard Sidebottom +11 more
TL;DR: A review of the state of the art in the field of chemistry of the NO 3 radical is presented in this paper, with a focus on the relationship between the laboratory and the atmospheric studies.