(Q46134580)

19 December 2017

title

Enthalpy of formation and anharmonic force field of diacetylene (English)

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19 December 2017

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Andrew C Simmonett

1

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19 December 2017

Henry F Schaefer

series ordinal

2

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19 December 2017

Wesley D Allen

series ordinal

3

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19 December 2017

language of work or name

English

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publication date

1 January 2009

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19 December 2017

Journal of Chemical Physics

published in

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19 December 2017

volume

130

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19 December 2017

issue

4

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19 December 2017

page(s)

044301

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19 December 2017

The process of tholin formation in Titan's upper atmosphere.

cites work

1 reference

Direct Detection of C4H2 Photochemical Products: Possible Routes to Complex Hydrocarbons in Planetary Atmospheres

21 January 2018

1 reference

Unimolecular thermal fragmentation of ortho-benzyne.

21 January 2018

1 reference

Direct detection of polyynes formation from the reaction of ethynyl radical (C2H) with propyne (CH3-C[triple bond]CH) and allene (CH2=C=CH2).

21 January 2018

1 reference

The addition of hydrogen atoms to diacetylene and the heats of formation of i-C4H3 and n-C4H3.

21 January 2018

1 reference

Association rate constants for reactions between resonance-stabilized radicals: C3H3 + C3H3, C3H3 + C3H5, and C3H5 + C3H5.

21 January 2018

1 reference

Thermochemistry of disputed soot formation intermediates C4H3 and C4H5.

21 January 2018

1 reference

Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

21 January 2018

1 reference

The ultraviolet photochemistry of phenylacetylene and the enthalpy of formation of 1,3,5-hexatriyne

21 January 2018

1 reference

The conjugation stabilization of 1,3-butadiyne is zero

21 January 2018

1 reference

High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification

21 January 2018

1 reference

A fifth-order perturbation comparison of electron correlation theories

21 January 2018

1 reference

Toward subchemical accuracy in computational thermochemistry: focal point analysis of the heat of formation of NCO and [H,N,C,O] isomers

21 January 2018

1 reference

Approximate treatment of higher excitations in coupled-cluster theory.

21 January 2018

1 reference

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

21 January 2018

1 reference

21 January 2018

1 reference

PSI3: an open-source Ab Initio electronic structure package

21 January 2018

1 reference

Intramolecular vibrational dynamics of diacetylene and diacetylene-d1 via eigenstate-resolved overtone spectroscopy

21 January 2018

1 reference

Ground states of molecules. 39. MNDO results for molecules containing hydrogen, carbon, nitrogen, and oxygen

21 January 2018

1 reference

The vibrational frequencies of difluoroethyne

21 January 2018

1 reference

Simple perturbation theory estimates of equilibrium constants from force fields

21 January 2018

1 reference

The heats of formation of the haloacetylenes XCCY [X, Y = H, F, Cl]: basis set limitab initioresults and thermochemical analysis

21 January 2018

1 reference

A purely ab initio spectroscopic quality quartic force field for acetylene

21 January 2018

1 reference

The harmonic frequencies of benzene. A case for atomic natural orbital basis sets

21 January 2018

1 reference

On the necessity offbasis functions for bending frequencies

21 January 2018

1 reference

The analytic evaluation of energy first derivatives for two‐configuration self‐consistent‐field configuration interaction (TCSCF‐CI) wave functions. Application to ozone and ethylene

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.3054917

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19 December 2017

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19 December 2017