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Title: THE PROTOTYPE ALUMINUM - CARBON SINGLE, DOUBLE, AND TRIPLE BONDS: Al - CH3, Al = CH2, AND Al. = CH

Abstract

Nonempirical quantum mechanical methods have been used to investigate the A{ell}CH{sub 3}, A{ell}CH{sub 2}, and A{ell}CH molecules, which may be considered to represent the simplest aluminum-carbon single, double, and triple bonds. Equilibrium geometries and vibrational frequencies were determined at the self-consistent-field level of theory using double zeta basis set: A{ell}(11s7p/6s4p), C(9s5p/4s2p), H(4s/2s). The {sup 1}A{sub 1} ground state of A{ell}CH{sub 3} has a reasonably conventional A{ell}-C single bond of length 2.013 {angstrom}, compared to 1.96 {angstrom} in the known molecule A{ell}(CH{sub 3}){sub 3}. The CH equilibrium distance is 1.093 {angstrom} and the A{ell}-C-H angle 111.9{sup o}. The structures of three electron states each of A{ell}CH{sub 2} and A{ell}CH were similarly predicted, The interesting result is that the ground state of A{ell}CH{sub 2} does not contain an A{ell}-C double bond, and the ground state of A{ell}CH is not characterized by an A{ell}{triple_bond}C bond. The multiply-bonded electronic states do exist but they lie 21 kcal (A{ell}CH{sub 2}) and 86 kcal (A{ell}CH) above the respective ground states. The dissociation energies of the three ground electronic states are predicted to be 68 kcal (A{ell}CH{sub 3}), 77 kcal (A{ell}CH{sub 2}), and 88 kcal (A{ell}CH), Vibrational frequencies are also predicted for the three molecules, and theirmore » electronic structures are discussed with reference to Mulliken populations and dipole moments.« less

Authors:
; ; ;
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
Materials Sciences Division
OSTI Identifier:
1022084
Report Number(s):
LBL-10871
Journal ID: ISSN 0021-9606; JCPSA6; TRN: US201117%%563
DOE Contract Number:  
DE-AC02-05CH11231
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 73; Journal Issue: 7; Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
99 GENERAL AND MISCELLANEOUS; ALUMINIUM; CARBON; DIPOLE MOMENTS; DISSOCIATION; DOUBLE BONDS; ELECTRONIC STRUCTURE; ELECTRONS; GROUND STATES

Citation Formats

Fox, Douglas J, Ray, Douglas, Rubesin, Philip C, and Schaefer, III, Henry F. THE PROTOTYPE ALUMINUM - CARBON SINGLE, DOUBLE, AND TRIPLE BONDS: Al - CH3, Al = CH2, AND Al. = CH. United States: N. p., 1980. Web. doi:10.1063/1.440519.
Fox, Douglas J, Ray, Douglas, Rubesin, Philip C, & Schaefer, III, Henry F. THE PROTOTYPE ALUMINUM - CARBON SINGLE, DOUBLE, AND TRIPLE BONDS: Al - CH3, Al = CH2, AND Al. = CH. United States. https://doi.org/10.1063/1.440519
Fox, Douglas J, Ray, Douglas, Rubesin, Philip C, and Schaefer, III, Henry F. Sun . "THE PROTOTYPE ALUMINUM - CARBON SINGLE, DOUBLE, AND TRIPLE BONDS: Al - CH3, Al = CH2, AND Al. = CH". United States. https://doi.org/10.1063/1.440519. https://www.osti.gov/servlets/purl/1022084.
@article{osti_1022084,
title = {THE PROTOTYPE ALUMINUM - CARBON SINGLE, DOUBLE, AND TRIPLE BONDS: Al - CH3, Al = CH2, AND Al. = CH},
author = {Fox, Douglas J and Ray, Douglas and Rubesin, Philip C and Schaefer, III, Henry F},
abstractNote = {Nonempirical quantum mechanical methods have been used to investigate the A{ell}CH{sub 3}, A{ell}CH{sub 2}, and A{ell}CH molecules, which may be considered to represent the simplest aluminum-carbon single, double, and triple bonds. Equilibrium geometries and vibrational frequencies were determined at the self-consistent-field level of theory using double zeta basis set: A{ell}(11s7p/6s4p), C(9s5p/4s2p), H(4s/2s). The {sup 1}A{sub 1} ground state of A{ell}CH{sub 3} has a reasonably conventional A{ell}-C single bond of length 2.013 {angstrom}, compared to 1.96 {angstrom} in the known molecule A{ell}(CH{sub 3}){sub 3}. The CH equilibrium distance is 1.093 {angstrom} and the A{ell}-C-H angle 111.9{sup o}. The structures of three electron states each of A{ell}CH{sub 2} and A{ell}CH were similarly predicted, The interesting result is that the ground state of A{ell}CH{sub 2} does not contain an A{ell}-C double bond, and the ground state of A{ell}CH is not characterized by an A{ell}{triple_bond}C bond. The multiply-bonded electronic states do exist but they lie 21 kcal (A{ell}CH{sub 2}) and 86 kcal (A{ell}CH) above the respective ground states. The dissociation energies of the three ground electronic states are predicted to be 68 kcal (A{ell}CH{sub 3}), 77 kcal (A{ell}CH{sub 2}), and 88 kcal (A{ell}CH), Vibrational frequencies are also predicted for the three molecules, and their electronic structures are discussed with reference to Mulliken populations and dipole moments.},
doi = {10.1063/1.440519},
url = {https://www.osti.gov/biblio/1022084}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 7,
volume = 73,
place = {United States},
year = {1980},
month = {6}
}