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|
journal
|
January 2005 |
Dissociation of Cyanogen Azide: An Alternative Route to Synthesis of Carbon Nitride
|
journal
|
July 1998 |
Shock Tube Study of the Reaction of CH with N 2 : Overall Rate and Branching Ratio
|
journal
|
November 2007 |
Studies of the Potential-Curve-Crossing Problem. II. General Theory and a Model for Close Crossings
|
journal
|
August 1972 |
The CH+N2 reaction over the ground electronic doublet potential energy surface: a detailed transition state search
|
journal
|
December 2000 |
Intramolecular perturbations and the quenching of luminescence in small molecules
|
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|
February 1973 |
A multireference configuration interaction study of the hyperfine structure of the molecules CCO, CNN, and NCN in their triplet ground states
|
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|
November 1994 |
Collision‐induced intersystem crossing of CH 2 from a ̃ 1 A 1 to X ̃ 3 B 1 : A case study of the mixed‐state model
|
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|
January 1993 |
Nonadiabatic unimolecular reactions. 1. A statistical formulation for the rate constants
|
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|
August 1988 |
Kinetics of the NCN Radical
|
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|
November 2002 |
A simple and efficient CCSD(T)-F12 approximation
|
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|
December 2007 |
A complete basis set model chemistry. V. Extensions to six or more heavy atoms
|
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|
February 1996 |
The spin-forbidden reaction CH(2Π)+N2→HCN+N(4S) revisited. II. Nonadiabatic transition state theory and application
|
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|
May 1999 |
State resolved measurements of a C1H2 removal confirm predictions of the gateway model for electronic quenching
|
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|
January 2010 |
Kinetics of CH + N 2 Revisited with Multireference Methods
|
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|
January 2008 |
Azodicarbonitrile
|
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|
April 1965 |
van der Waals Volumes and Radii
|
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|
March 1964 |
Determination of the lowest energy point on the crossing seam between two potential surfaces using the energy gradient
|
journal
|
September 1985 |
Singlet and Triplet States of NCN in the Flash Photolysis of Cyanogen Azide
|
journal
|
January 1966 |
Flash photolysis of cyanogen azide, NCN3
|
journal
|
January 1970 |
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
|
journal
|
January 1989 |
Matrix‐Isolation Study of the Photolysis of Cyanogen Azide. II. The Symmetric Stretching Fundamental of the Free Radical NCN
|
journal
|
September 1966 |
The singlet–triplet splittings of NCN
|
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|
February 1999 |
Electronic quenching, fluorescence lifetime, and spectroscopy of the A 3 Π u state of NCN
|
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|
August 1989 |
Ab Initio Investigation of the Renner–Teller Effect in the A3Πu Electronic State of NCN
|
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|
August 2001 |
Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules. Supplement B
|
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|
March 2003 |
An efficient internally contracted multiconfiguration–reference configuration interaction method
|
journal
|
November 1988 |
The NCN 211310Hot Band Measured by Infrared Laser Magnetic Resonance Spectroscopy
|
journal
|
September 1997 |
Nonadiabatic transition state theory: Application to intersystem crossings in the active sites of metal-sulfur proteins
|
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|
March 2016 |
Vibrational Relaxation Times in Gases (Three‐Dimensional Treatment)
|
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|
May 1954 |
Evidence of NCN as a flame intermediate for prompt NO
|
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|
January 2003 |
Coupled-cluster methods including noniterative corrections for quadruple excitations
|
journal
|
August 2005 |
Kinetics of the NCN + NO Reaction over a Broad Temperature and Pressure Range
|
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|
June 2012 |
Thermal Decomposition of NCN 3 as a High-Temperature NCN Radical Source: Singlet−Triplet Relaxation and Absorption Cross Section of NCN( 3 Σ) †
|
journal
|
December 2010 |
Configuration interaction calculations on the nitrogen molecule
|
journal
|
January 1974 |
Infrared Spectrum of the Free Radical NCN
|
journal
|
July 1965 |
Ab initio study of the spectroscopy and thermochemistry of the C2N and CN2 molecules
|
journal
|
August 1994 |
A theoretical study of the NCN (3Σ−) biradical thermochemical properties: Implications for combustion chemistry
|
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|
July 2011 |
Far infrared laser magnetic resonance of singlet methylene: Singlet–triplet perturbations, singlet–triplet transitions, and the singlet–triplet splitting a)
|
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|
December 1983 |
An efficient method for the evaluation of coupling coefficients in configuration interaction calculations
|
journal
|
April 1988 |
Third-order multireference perturbation theory The CASPT3 method
|
journal
|
October 1996 |
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
|
journal
|
January 2005 |
Selection Rules for Singlet‐Triplet Perturbations in Polyatomic Molecules
|
journal
|
July 1949 |
Photoelectron Spectroscopy of the NCN - and HNCN - Ions
|
journal
|
June 1997 |
Schwingungsstruktur der Elektronenübergänge bei mehratomigen Molekülen
|
journal
|
January 1933 |
Characterisation of CN in the photodissociation of cyanogen azide at 193 nm
|
journal
|
August 1994 |
Collision-Induced Intersystem Crossing in CH2 (ã 1A1): A Quantitative Analysis Using the Mixed-State Model
|
journal
|
August 1989 |
Emission spectra of flames supported by active nitrogen
|
journal
|
January 1960 |
Implementation of the NCN pathway of prompt-NO formation in the detailed reaction mechanism
|
journal
|
November 2009 |
Photodissociation Mechanism of Cyanogen Azide
|
journal
|
January 2010 |
Multireference perturbation theory for large restricted and selected active space reference wave functions
|
journal
|
April 2000 |
A consistent model for the thermal decomposition of NCN 3 and the singlet- triplet relaxation of NCN
|
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|
August 2012 |
Laser-induced fluorescence measurements of NCN in low-pressure CH4/O2/N2 flames and its role in prompt NO formation
|
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|
May 2008 |
Separability of Tight and Roaming Pathways to Molecular Decomposition
|
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|
June 2012 |
Matrix Isolation Study of the Photolysis of Cyanogen Azide. The Infrared and Ultraviolet Spectra of the Free Radical NCN
|
journal
|
November 1965 |
Active Thermochemical Tables: thermochemistry for the 21st century
|
journal
|
January 2005 |
The ν3Band of the NCN Radical, Studied by LMR
|
journal
|
November 1996 |
Electronic structure of unstable intermediates. II. The electronic structure of NNC, NCN, NCC, and CNC
|
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|
February 1973 |
Ab Initio Investigation of the … π2g (X3Σ−g, 11Δg, 11Σ+g) Electronic States of NCN. Study of the Renner–Teller Effect in the 11Δg State
|
journal
|
December 2000 |
Collisional Relaxation of NCN: An Experimental Study with Laser-Induced Fluorescence
|
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|
January 2015 |
Multidimensional Effects in Nonadiabatic Statistical Theories of Spin-Forbidden Kinetics: A Case Study of 3 O + CO → CO 2
|
journal
|
February 2015 |
Angular momentum dependence of first‐ and second‐order singlet‐triplet interactions in polyatomic molecules
|
journal
|
April 1973 |
Gaussian-4 theory
|
journal
|
February 2007 |
Reinvestigation of the spectroscopy of the transition of the NCN radical at high temperature: Application to quantitative NCN measurement in flames
|
journal
|
April 2013 |
Photodissociation of NCN 3 in the Vacuum‐Ultraviolet Production of CN B2Σ and NCN A 3Π
|
journal
|
September 1969 |
THE 1 Π u ← 1 Δ g ELECTRONIC SPECTRUM OF NCN
|
journal
|
April 1967 |
Laser Excitation Spectroscopy of theÃ3Πu–X3Σ−gTransition of the NCN Radical
|
journal
|
July 1996 |
Laser Excitation Spectroscopy of theÃ3Πu–X̃3Σg−Transition of the NCN Radical. 2. The ν2Hot Band
|
journal
|
June 1997 |
Thermal Decomposition of NCN: Shock-Tube Study, Quantum Chemical Calculations, and Master-Equation Modeling
|
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|
February 2015 |
Structure and vibrational frequencies of diazomethylene (CNN) and diazasilene (SiNN) using nonlocal density functional theory
|
journal
|
March 1993 |
Theoretical investigation of intersystem crossing between the ãA11 and X̃B13 states of CH 2 induced by collisions with helium
|
journal
|
August 2014 |
Generation of transient species by laser induced pyrolysis. The high resolution fourier transform infrared spectrum of NCN
|
journal
|
September 1995 |
The Spectrum and Structure of the free ncn Radical
|
journal
|
August 1964 |
AB initio calculation of the spin dipole-dipole interaction in ground-state triplets
|
journal
|
April 1974 |
Ground and valence excited states of C2N and CN2 transients: Ab initio geometries, electronic structures, and molecular properties
|
journal
|
January 2001 |
Calculation of Vibrational Relaxation Times in Gases
|
journal
|
October 1952 |
Ab Initio Chemical Kinetics for H + NCN: Prediction of NCN Heat of Formation and Reaction Product Branching via Doublet and Quartet Surfaces
|
journal
|
July 2013 |
An efficient linear-scaling CCSD(T) method based on local natural orbitals
|
journal
|
September 2013 |
The singlet and triplet states of phenyl cation. A hybrid approach for locating minimum energy crossing points between non-interacting potential energy surfaces
- Harvey, Jeremy N.; Aschi, Massimiliano; Schwarz, Helmut
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Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 99, Issue 2
https://doi.org/10.1007/s002140050309
|
journal
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April 1998 |