[molpro-user] BDE calculation of N-N-H(2+) --> N-N(2+) + H reaction using MRCI

[Peterson, Kirk]

Dear David,

for the process you are calculating it looks correct to me.  But certainly the N2(+) + H+ product is much lower in energy, right? Then both of your reactions just correspond to proton affinities (of N2 and N2+, respectively).

regards,

-Kirk


On Dec 14, 2014, at 6:24 AM, David Danovich <david.danovich at gmail.com<mailto:david.danovich at gmail.com>> wrote:

Hello,

I am trying to calculate bond dissociation energy (BDE) for the following reaction
N-N-H(2+) --> N-N(2+) + H
using both CCSD(T) and full valence MRCI methods. Because H-atom has only one electron I am using SCF energy for it. BDE I got is around 205 kcal/mol  which looks too large for me (for example, BDE of the following reaction N-N-H(+) --> N-N + H(+) is 116.9 kcal/mol). You can see inputs below. What I am doing wrong?

Thank you in advance  David

N-N(2+) MRCI input

***,NN++
memory,350,m
gprint,orbital,civector;
gthresh,energy=1.d-12
 r = 1.13662754 ang;
geometry={N1              !z-matrix geometry input
          N2,N1,r}
basis=aug-cc-pVTZ;
{hf;accu,16;
wf,12,1,0;
print,orbprint=32}
{multi;
maxiter,39;
wf,12,1,0}
{mrci,maxiti=200;
wf,12,1,0}
{optg,gradient=1.d-5,fourpoint}
pop

N-N(2+) CCSD(T) input
***,NN++
memory,350,m
gprint,orbital,civector;
gthresh,energy=1.d-12
 r = 1.08644919 ang;
geometry={N1              !z-matrix geometry input
          N2,N1,r}
basis=aug-cc-pVTZ;
{hf;accu,16;
wf,12,1,0;
print,orbprint=32}
{uccsd(t),maxit=100;
wf,12,1,0}
{optg,gradient=1.d-5,fourpoint}
pop

N-N-H(2+) MRCI input

***,HNN++
memory,350,m
gprint,orbital,civector;
gthresh,energy=1.d-12
 r = 1.09810143 ang;
 r1 = 1.14511161 ang;
geometry={N1              !z-matrix geometry input
          N2,N1,r;
          H1,N1,r1,N2,180.0}
basis=aug-cc-pVTZ;
{hf;accu,16;
wf,13,1,1;
print,orbprint=32}
{multi;
maxiter,39;
wf,13,1,1}
{mrci,maxiti=200;
wf,13,1,1}
{optg,gradient=1.d-5,fourpoint}
pop



--
____________________________________________________________________________
Dr. David Danovich,  The Lise Meitner Minerva Center for Computational Quantum Chemistry,
Institute of Chemistry, The Hebrew University, Edmond J. Safra Campus - Givat Ram,
91904 Jerusalem, Israel http://yfaat.ch.huji.ac.il/david.html, david.danovich at huji.ac.il<mailto:david.danovich at huji.ac.il>
FAX:(+972)-2-6584033, Phone:(+972)-2-6586934(w),  Mobile:(+972)-544-768669
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